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PUBCHEM-ZINC06481884

 MMsINC code: MMs03758245
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(NC)CCCN=C(N)N
InChI:   InChI=1/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.30875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.0774  SlogP: -1.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656448  Sterimol/B1: 2.37801  Sterimol/B2: 2.37845  Sterimol/B3: 3.80014
  Sterimol/B4: 6.24337  Sterimol/L: 12.7796 
 
 Surface and Volume Properties
  Accessible surface: 418.105  Positive charged surface: 335.804  Negative charged surface: 82.3014  Volume: 184.125
  Hydrophobic surface: 170.904  Hydrophilic surface: 247.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03758246
PUBCHEM-ZINC06481884