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PUBCHEM-ZINC01663220

 MMsINC code: MMs02818382
Type: Neutral
Formula: C15H14N6O2
SMILES:   O(C(=O)C1(n2c3c(nc2)ncnc3N)NC1)Cc1ccccc1
InChI:   InChI=1/C15H14N6O2/c16-12-11-13(18-8-17-12)19-9-21(11)15(7-20-15)14(22)23-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,16,17,18)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=44.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.317 g/mol  logS: -3.5459  SlogP: 0.9858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131328  Sterimol/B1: 3.84237  Sterimol/B2: 3.94711  Sterimol/B3: 4.0455
  Sterimol/B4: 5.8506  Sterimol/L: 14.421 
 
 Surface and Volume Properties
  Accessible surface: 540.017  Positive charged surface: 331.684  Negative charged surface: 208.333  Volume: 281.5
  Hydrophobic surface: 326.065  Hydrophilic surface: 213.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.