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NCID-ZINC04877205

 MMsINC code: MMs02411330
Type: Neutral
Formula: C15H18N4O7
SMILES:   O1C(COC(=O)C)C(OC)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C15H18N4O7/c1-7(20)24-4-9-11(23-3)12(25-8(2)21)15(26-9)19-6-18-10-13(19)16-5-17-14(10)22/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,22)/t9-,11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.33 g/mol  logS: -2.19605  SlogP: -0.211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140957  Sterimol/B1: 3.17057  Sterimol/B2: 3.66236  Sterimol/B3: 5.88068
  Sterimol/B4: 6.11343  Sterimol/L: 15.8756 
 
 Surface and Volume Properties
  Accessible surface: 580.521  Positive charged surface: 393.772  Negative charged surface: 186.749  Volume: 313.125
  Hydrophobic surface: 359.998  Hydrophilic surface: 220.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.