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NCID-ZINC03592382

 MMsINC code: MMs02380653
Type: Neutral
Formula: C10H14N4O2
SMILES:   O=C1NC(=O)N(C=C1C)CC=1NC(CN=1)C
InChI:   InChI=1/C10H14N4O2/c1-6-4-14(10(16)13-9(6)15)5-8-11-3-7(2)12-8/h4,7H,3,5H2,1-2H3,(H,11,12)(H,13,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -1.0674  SlogP: -0.1678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126006  Sterimol/B1: 2.29894  Sterimol/B2: 3.61367  Sterimol/B3: 3.87472
  Sterimol/B4: 6.50455  Sterimol/L: 12.7304 
 
 Surface and Volume Properties
  Accessible surface: 433.986  Positive charged surface: 309.979  Negative charged surface: 124.007  Volume: 205.25
  Hydrophobic surface: 259.395  Hydrophilic surface: 174.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.