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NCID-ZINC05015111

 MMsINC code: MMs02428649
Type: Tautomer
Formula: C9H23N7
SMILES:   N(CCCCNC(N)=N)CCCNC(N)=N
InChI:   InChI=1/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.332 g/mol  logS: -0.60387  SlogP: -1.28756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121992  Sterimol/B1: 2.40057  Sterimol/B2: 2.41773  Sterimol/B3: 3.06582
  Sterimol/B4: 3.30704  Sterimol/L: 19.6895 
 
 Surface and Volume Properties
  Accessible surface: 520.985  Positive charged surface: 422.576  Negative charged surface: 98.4088  Volume: 239.5
  Hydrophobic surface: 214.925  Hydrophilic surface: 306.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02428648
NCID-ZINC05015111