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NCID-ZINC01582603

 MMsINC code: MMs02239640
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1CCN(CC1)Cn1ncc2c1N=CNC2=O
InChI:   InChI=1/C10H13N5O2/c16-10-8-5-13-15(9(8)11-6-12-10)7-14-1-3-17-4-2-14/h5-6H,1-4,7H2,(H,11,12,16)

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Potential Energy
Epot(MMFF94)=56.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -0.62391  SlogP: -0.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12661  Sterimol/B1: 2.43661  Sterimol/B2: 3.2347  Sterimol/B3: 4.11421
  Sterimol/B4: 6.4403  Sterimol/L: 12.6211 
 
 Surface and Volume Properties
  Accessible surface: 431.458  Positive charged surface: 345.223  Negative charged surface: 86.2352  Volume: 212.125
  Hydrophobic surface: 279.15  Hydrophilic surface: 152.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.