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NCID-ZINC05461204

 MMsINC code: MMs02463902
Type: Neutral
Formula: C12H17N3O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCC(OC)=O
InChI:   InChI=1/C12H17N3O7/c1-21-8(17)4-13-7-2-3-15(12(20)14-7)11-10(19)9(18)6(5-16)22-11/h2-3,6,9-11,16,18-19H,4-5H2,1H3,(H,13,14,20)/t6-,9+,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.282 g/mol  logS: -0.37459  SlogP: -2.4642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417522  Sterimol/B1: 2.88501  Sterimol/B2: 4.04438  Sterimol/B3: 4.39658
  Sterimol/B4: 4.51805  Sterimol/L: 16.9941 
 
 Surface and Volume Properties
  Accessible surface: 531.121  Positive charged surface: 386.102  Negative charged surface: 145.019  Volume: 266.125
  Hydrophobic surface: 271.311  Hydrophilic surface: 259.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.