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PUBCHEM-ZINC03981937

 MMsINC code: MMs03086196
Type: Neutral
Formula: C11H13N5O2
SMILES:   O(C)c1nc(nc2n(cnc12)\C=C/1\CC\1CO)N
InChI:   InChI=1/C11H13N5O2/c1-18-10-8-9(14-11(12)15-10)16(5-13-8)3-6-2-7(6)4-17/h3,5,7,17H,2,4H2,1H3,(H2,12,14,15)/b6-3-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -1.91707  SlogP: 0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301237  Sterimol/B1: 2.50389  Sterimol/B2: 2.9107  Sterimol/B3: 3.04005
  Sterimol/B4: 6.78962  Sterimol/L: 13.6729 
 
 Surface and Volume Properties
  Accessible surface: 478.537  Positive charged surface: 360.512  Negative charged surface: 118.025  Volume: 226.125
  Hydrophobic surface: 272.733  Hydrophilic surface: 205.804
 
 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.