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PUBCHEM-ZINC02044697

 MMsINC code: MMs02864443
Type: Neutral
Formula: C9H13N5O
SMILES:   OC(CNc1ncnc2n(ncc12)C)C
InChI:   InChI=1/C9H13N5O/c1-6(15)3-10-8-7-4-13-14(2)9(7)12-5-11-8/h4-6,15H,3H2,1-2H3,(H,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=36.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.46136  SlogP: 0.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243965  Sterimol/B1: 2.44383  Sterimol/B2: 2.85891  Sterimol/B3: 4.3617
  Sterimol/B4: 4.55113  Sterimol/L: 14.1733 
 
 Surface and Volume Properties
  Accessible surface: 433.019  Positive charged surface: 350.753  Negative charged surface: 76.0148  Volume: 198.375
  Hydrophobic surface: 273.098  Hydrophilic surface: 159.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.