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PUBCHEM-ZINC05823554

 MMsINC code: MMs03401695
Type: Neutral
Formula: C12H18N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](C)C)N(C1=2)C\C=C\C)C
InChI:   InChI=1/C12H17N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h5-6H,7H2,1-4H3,(H,14,18,19)/p+1/b6-5+

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Potential Energy
Epot(MMFF94)=12.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -1.57503  SlogP: -0.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138014  Sterimol/B1: 2.40843  Sterimol/B2: 2.99563  Sterimol/B3: 5.19951
  Sterimol/B4: 7.12667  Sterimol/L: 13.3078 
 
 Surface and Volume Properties
  Accessible surface: 486.298  Positive charged surface: 386.953  Negative charged surface: 99.3452  Volume: 253.25
  Hydrophobic surface: 317.657  Hydrophilic surface: 168.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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.