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IBS-ZINC00490777

 MMsINC code: MMs01738298
Type: Neutral
Formula: C12H11N5O
SMILES:   O=C1NC(=Nc2ncn(c12)Cc1ccccc1)N
InChI:   InChI=1/C12H11N5O/c13-12-15-10-9(11(18)16-12)17(7-14-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,15,16,18)

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Potential Energy
Epot(MMFF94)=-7.65131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -2.86897  SlogP: 0.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107679  Sterimol/B1: 2.14433  Sterimol/B2: 3.12307  Sterimol/B3: 4.59723
  Sterimol/B4: 6.23071  Sterimol/L: 12.9661 
 
 Surface and Volume Properties
  Accessible surface: 431.997  Positive charged surface: 277.75  Negative charged surface: 154.247  Volume: 219.875
  Hydrophobic surface: 234.233  Hydrophilic surface: 197.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.