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ASINEX-ZINC04298412

 MMsINC code: MMs00323292
Type: Neutral
Formula: C9H17N3O2
SMILES:   OC(=O)CCCCCNC=1NCCN=1
InChI:   InChI=1/C9H17N3O2/c13-8(14)4-2-1-3-5-10-9-11-6-7-12-9/h1-7H2,(H,13,14)(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=-15.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -0.33101  SlogP: 0.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221851  Sterimol/B1: 2.38158  Sterimol/B2: 2.38253  Sterimol/B3: 3.11059
  Sterimol/B4: 3.45559  Sterimol/L: 16.3544 
 
 Surface and Volume Properties
  Accessible surface: 455.625  Positive charged surface: 373.293  Negative charged surface: 82.3316  Volume: 199.875
  Hydrophobic surface: 263.596  Hydrophilic surface: 192.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00323293
ASINEX-ZINC04298412