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PUBCHEM-ZINC06512382

 MMsINC code: MMs03777086
Type: Neutral
Formula: C11H17N5O2
SMILES:   OC(=O)CNC(N)Cc1ccc(N=C(N)N)cc1
InChI:   InChI=1/C11H17N5O2/c12-9(15-6-10(17)18)5-7-1-3-8(4-2-7)16-11(13)14/h1-4,9,15H,5-6,12H2,(H,17,18)(H4,13,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=0.427469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -1.10484  SlogP: -0.90703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450709  Sterimol/B1: 2.46641  Sterimol/B2: 3.08887  Sterimol/B3: 3.19083
  Sterimol/B4: 4.87372  Sterimol/L: 17.0922 
 
 Surface and Volume Properties
  Accessible surface: 496.328  Positive charged surface: 346.032  Negative charged surface: 150.296  Volume: 238.25
  Hydrophobic surface: 200.425  Hydrophilic surface: 295.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03777087
PUBCHEM-ZINC06512382