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NCID-ZINC01681836

 MMsINC code: MMs02315690
Type: Neutral
Formula: C10H13N5O
SMILES:   O1CCCC1n1ncc2c1ncnc2NC
InChI:   InChI=1/C10H13N5O/c1-11-9-7-5-14-15(8-3-2-4-16-8)10(7)13-6-12-9/h5-6,8H,2-4H2,1H3,(H,11,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -1.91244  SlogP: 1.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483532  Sterimol/B1: 3.07228  Sterimol/B2: 3.23458  Sterimol/B3: 3.7437
  Sterimol/B4: 5.12696  Sterimol/L: 13.8114 
 
 Surface and Volume Properties
  Accessible surface: 434.986  Positive charged surface: 365.8  Negative charged surface: 62.371  Volume: 205.5
  Hydrophobic surface: 330.914  Hydrophilic surface: 104.072
 
 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.