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PUBCHEM-ZINC04513909

 MMsINC code: MMs03127084
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(OC(=O)C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H15N5O4/c1-6(19)20-7-2-9(21-8(7)3-18)17-5-16-10-11(13)14-4-15-12(10)17/h4-5,7-9,18H,2-3H2,1H3,(H2,13,14,15)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.98506  SlogP: -0.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653197  Sterimol/B1: 2.20284  Sterimol/B2: 3.37116  Sterimol/B3: 3.45337
  Sterimol/B4: 8.26211  Sterimol/L: 15.1746 
 
 Surface and Volume Properties
  Accessible surface: 520.158  Positive charged surface: 385.366  Negative charged surface: 134.792  Volume: 254.5
  Hydrophobic surface: 262.551  Hydrophilic surface: 257.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.