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COMGENEX-ZINC06706395

 MMsINC code: MMs01189392
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)C1NC(c2[nH]cnc2C1)c1cccnc1
InChI:   InChI=1/C12H12N4O2/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7/h1-3,5-6,9-10,16H,4H2,(H,14,15)(H,17,18)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -0.72491  SlogP: 0.58847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204219  Sterimol/B1: 2.27346  Sterimol/B2: 3.72625  Sterimol/B3: 4.6271
  Sterimol/B4: 6.91653  Sterimol/L: 10.6927 
 
 Surface and Volume Properties
  Accessible surface: 426.726  Positive charged surface: 300.072  Negative charged surface: 126.654  Volume: 218.125
  Hydrophobic surface: 259.587  Hydrophilic surface: 167.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01189393
COMGENEX-ZINC06706395