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BACHEM-ZINC02561047

 MMsINC code: MMs00484134
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=C(N)C(NC(=O)CN)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H16N4O2/c14-6-12(18)17-11(13(15)19)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,11,16H,5-6,14H2,(H2,15,19)(H,17,18)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -1.8523  SlogP: -0.36083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176343  Sterimol/B1: 2.22882  Sterimol/B2: 4.74623  Sterimol/B3: 4.93366
  Sterimol/B4: 5.81635  Sterimol/L: 12.1066 
 
 Surface and Volume Properties
  Accessible surface: 482.23  Positive charged surface: 309.483  Negative charged surface: 169.95  Volume: 247.125
  Hydrophobic surface: 242.514  Hydrophilic surface: 239.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484135
BACHEM-ZINC02561047