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PUBCHEM-ZINC06760987

 MMsINC code: MMs03854266
Type: Ionized
Formula: C6H11N4O2-
SMILES:   O=C([O-])C(N)C1NC(=NCC1)N
InChI:   InChI=1/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p-1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.18 g/mol  logS: -0.10335  SlogP: -3.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095935  Sterimol/B1: 2.52715  Sterimol/B2: 2.61546  Sterimol/B3: 3.18241
  Sterimol/B4: 5.71211  Sterimol/L: 10.1777 
 
 Surface and Volume Properties
  Accessible surface: 341.112  Positive charged surface: 238.344  Negative charged surface: 102.768  Volume: 151.375
  Hydrophobic surface: 117.546  Hydrophilic surface: 223.566
 
 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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MMs03854265
PUBCHEM-ZINC06760987