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PUBCHEM-ZINC05134204

 MMsINC code: MMs03209144
Type: Ionized
Formula: C7H13N4O2-
SMILES:   O=C([O-])C(N)CC1NC(=NCC1)N
InChI:   InChI=1/C7H14N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h4-5H,1-3,8H2,(H,12,13)(H3,9,10,11)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.207 g/mol  logS: -0.30512  SlogP: -2.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954831  Sterimol/B1: 2.5497  Sterimol/B2: 2.57354  Sterimol/B3: 3.33761
  Sterimol/B4: 5.92406  Sterimol/L: 10.8685 
 
 Surface and Volume Properties
  Accessible surface: 372.487  Positive charged surface: 266.557  Negative charged surface: 105.93  Volume: 168.875
  Hydrophobic surface: 150.488  Hydrophilic surface: 221.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03209143
PUBCHEM-ZINC05134204