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IBS-ZINC00530115

 MMsINC code: MMs01747468
Type: Neutral
Formula: C12H11N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)-c1cccnc1)C
InChI:   InChI=1/C12H11N5O2/c1-16-10-8(11(18)17(2)12(16)19)14-9(15-10)7-4-3-5-13-6-7/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.23411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.253 g/mol  logS: -2.22184  SlogP: 1.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881877  Sterimol/B1: 1.969  Sterimol/B2: 2.37345  Sterimol/B3: 2.51301
  Sterimol/B4: 7.16275  Sterimol/L: 14.608 
 
 Surface and Volume Properties
  Accessible surface: 449.657  Positive charged surface: 337.527  Negative charged surface: 112.13  Volume: 227.75
  Hydrophobic surface: 323.737  Hydrophilic surface: 125.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.