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NCID-ZINC04797481

 MMsINC code: MMs02406956
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(CC)C(=O)N(CCCO)C(N)=C1N=O
InChI:   InChI=1/C9H14N4O4/c1-2-12-8(15)6(11-17)7(10)13(9(12)16)4-3-5-14/h14H,2-5,10H2,1H3

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Potential Energy
Epot(MMFF94)=28.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: -1.0666  SlogP: -0.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776251  Sterimol/B1: 2.26345  Sterimol/B2: 2.2785  Sterimol/B3: 3.57304
  Sterimol/B4: 7.09774  Sterimol/L: 12.7993 
 
 Surface and Volume Properties
  Accessible surface: 430.181  Positive charged surface: 284.017  Negative charged surface: 146.163  Volume: 210.875
  Hydrophobic surface: 244.224  Hydrophilic surface: 185.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.