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ENAMINE-ZINC06552595

 MMsINC code: MMs01672404
Type: Neutral
Formula: C13H13N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1[nH]ccc1)C
InChI:   InChI=1/C13H13N5O3/c1-16-11-10(12(20)17(2)13(16)21)18(7-15-11)6-9(19)8-4-3-5-14-8/h3-5,7,14H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=-1.79939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.279 g/mol  logS: -1.38372  SlogP: 1.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702317  Sterimol/B1: 3.44475  Sterimol/B2: 3.45104  Sterimol/B3: 3.50933
  Sterimol/B4: 6.39103  Sterimol/L: 14.8242 
 
 Surface and Volume Properties
  Accessible surface: 497.079  Positive charged surface: 342.97  Negative charged surface: 154.109  Volume: 254
  Hydrophobic surface: 331.811  Hydrophilic surface: 165.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01672405
ENAMINE-ZINC06552595