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PUBCHEM-ZINC06072311

 MMsINC code: MMs03525166
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC1N(C2=C(N1C)N(C)C(=O)N(C)C2=O)C
InChI:   InChI=1/C9H14N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h8,15H,1-4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=13.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: 0.20005  SlogP: -1.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596401  Sterimol/B1: 1.969  Sterimol/B2: 2.56585  Sterimol/B3: 2.76224
  Sterimol/B4: 7.72141  Sterimol/L: 10.8247 
 
 Surface and Volume Properties
  Accessible surface: 402.677  Positive charged surface: 343.802  Negative charged surface: 58.8749  Volume: 203.125
  Hydrophobic surface: 284.814  Hydrophilic surface: 117.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.