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NCID-ZINC01670865

 MMsINC code: MMs02306873
Type: Neutral
Formula: C10H13N5O
SMILES:   O1CCCCC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2,(H2,11,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -2.17561  SlogP: 1.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709004  Sterimol/B1: 2.52869  Sterimol/B2: 2.82409  Sterimol/B3: 3.68876
  Sterimol/B4: 6.09005  Sterimol/L: 13.5 
 
 Surface and Volume Properties
  Accessible surface: 417.251  Positive charged surface: 341.383  Negative charged surface: 75.8677  Volume: 203.125
  Hydrophobic surface: 255.243  Hydrophilic surface: 162.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.