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NCID-ZINC01712178

 MMsINC code: MMs02338967
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(N)(CCCNC(N)=N)C
InChI:   InChI=1/C7H16N4O2/c1-7(10,5(12)13)3-2-4-11-6(8)9/h2-4,10H2,1H3,(H,12,13)(H4,8,9,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.32903  SlogP: -0.94833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831827  Sterimol/B1: 3.11587  Sterimol/B2: 3.30348  Sterimol/B3: 3.65704
  Sterimol/B4: 3.87268  Sterimol/L: 13.405 
 
 Surface and Volume Properties
  Accessible surface: 400.414  Positive charged surface: 288.035  Negative charged surface: 112.379  Volume: 181.125
  Hydrophobic surface: 110.904  Hydrophilic surface: 289.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs02338968
NCID-ZINC01712178