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NCID-ZINC01625495

 MMsINC code: MMs02272203
Type: Neutral
Formula: C11H13N5O
SMILES:   O=C(NC\C=C\c1[nH]c(nc1)N)c1[nH]ccc1
InChI:   InChI=1/C11H13N5O/c12-11-15-7-8(16-11)3-1-6-14-10(17)9-4-2-5-13-9/h1-5,7,13H,6H2,(H,14,17)(H3,12,15,16)/b3-1+

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Potential Energy
Epot(MMFF94)=-0.547433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -1.48063  SlogP: 0.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312688  Sterimol/B1: 2.93075  Sterimol/B2: 3.44632  Sterimol/B3: 3.46967
  Sterimol/B4: 4.75261  Sterimol/L: 16.2015 
 
 Surface and Volume Properties
  Accessible surface: 475.997  Positive charged surface: 308.661  Negative charged surface: 167.336  Volume: 220.5
  Hydrophobic surface: 237.968  Hydrophilic surface: 238.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.