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NCID-ZINC01631734

 MMsINC code: MMs02276577
Type: Neutral
Formula: C10H13N3O3
SMILES:   O=C1NC=Nc2c1[nH]cc2COCCCO
InChI:   InChI=1/C10H13N3O3/c14-2-1-3-16-5-7-4-11-9-8(7)12-6-13-10(9)15/h4,6,11,14H,1-3,5H2,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=6.15846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.7993  SlogP: 0.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150599  Sterimol/B1: 2.37496  Sterimol/B2: 2.37544  Sterimol/B3: 2.64318
  Sterimol/B4: 5.6896  Sterimol/L: 15.6852 
 
 Surface and Volume Properties
  Accessible surface: 448.904  Positive charged surface: 333.883  Negative charged surface: 115.021  Volume: 203.75
  Hydrophobic surface: 206.425  Hydrophilic surface: 242.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.