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NCID-ZINC01590997

 MMsINC code: MMs02245790
Type: Neutral
Formula: C9H12N4O3
SMILES:   O=C1NC(=Nc2n(ccc12)COCCO)N
InChI:   InChI=1/C9H12N4O3/c10-9-11-7-6(8(15)12-9)1-2-13(7)5-16-4-3-14/h1-2,14H,3-5H2,(H3,10,11,12,15)

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Potential Energy
Epot(MMFF94)=7.53931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -0.43275  SlogP: -0.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205446  Sterimol/B1: 2.42827  Sterimol/B2: 2.55666  Sterimol/B3: 2.89282
  Sterimol/B4: 6.64738  Sterimol/L: 13.4265 
 
 Surface and Volume Properties
  Accessible surface: 440.465  Positive charged surface: 309.104  Negative charged surface: 131.361  Volume: 199.125
  Hydrophobic surface: 196.613  Hydrophilic surface: 243.852
 
 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.