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NCID-ZINC01713925

 MMsINC code: MMs02340298
Type: Neutral
Formula: C12H13N5O
SMILES:   o1cccc1Cn1c2ncnc(NCC)c2nc1
InChI:   InChI=1/C12H13N5O/c1-2-13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-3-5-18-9/h3-5,7-8H,2,6H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.27 g/mol  logS: -3.32035  SlogP: 2.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908677  Sterimol/B1: 3.06957  Sterimol/B2: 3.8121  Sterimol/B3: 4.48754
  Sterimol/B4: 5.23349  Sterimol/L: 14.8217 
 
 Surface and Volume Properties
  Accessible surface: 477.453  Positive charged surface: 340.995  Negative charged surface: 136.458  Volume: 232
  Hydrophobic surface: 337.235  Hydrophilic surface: 140.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.