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NCID-ZINC01587786

 MMsINC code: MMs02243488
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C(N)C(NC(=O)NC(C#N)C)C
InChI:   InChI=1/C7H12N4O2/c1-4(3-8)10-7(13)11-5(2)6(9)12/h4-5H,1-2H3,(H2,9,12)(H2,10,11,13)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=-5.20341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.91468  SlogP: -0.928516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0594214  Sterimol/B1: 2.53308  Sterimol/B2: 2.76764  Sterimol/B3: 3.19757
  Sterimol/B4: 5.12527  Sterimol/L: 12.9921 
 
 Surface and Volume Properties
  Accessible surface: 398.149  Positive charged surface: 248.447  Negative charged surface: 149.702  Volume: 174.25
  Hydrophobic surface: 121.067  Hydrophilic surface: 277.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.