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PUBCHEM-ZINC06523521

 MMsINC code: MMs03781641
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(n2nncc2C)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C12H15N5O4/c1-7-5-13-15-17(7)8-4-11(21-9(8)6-18)16-3-2-10(19)14-12(16)20/h2-3,5,8-9,11,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -0.43654  SlogP: -0.60408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149093  Sterimol/B1: 2.27116  Sterimol/B2: 3.4557  Sterimol/B3: 5.04651
  Sterimol/B4: 6.04883  Sterimol/L: 14.5535 
 
 Surface and Volume Properties
  Accessible surface: 492.774  Positive charged surface: 303.491  Negative charged surface: 189.283  Volume: 254
  Hydrophobic surface: 279.647  Hydrophilic surface: 213.127
 
 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.