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PUBCHEM-ZINC06201076

 MMsINC code: MMs03608582
Type: Neutral
Formula: C11H23N5O3
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)CCCN=C(N)N
InChI:   InChI=1/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.337 g/mol  logS: -0.90514  SlogP: -1.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830421  Sterimol/B1: 2.89962  Sterimol/B2: 3.12894  Sterimol/B3: 4.55755
  Sterimol/B4: 7.60036  Sterimol/L: 15.1888 
 
 Surface and Volume Properties
  Accessible surface: 529.491  Positive charged surface: 383.965  Negative charged surface: 145.526  Volume: 264.375
  Hydrophobic surface: 193.326  Hydrophilic surface: 336.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03608583
PUBCHEM-ZINC06201076