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PUBCHEM-ZINC05385453

 MMsINC code: MMs03254573
Type: Neutral
Formula: C10H17N3O
SMILES:   O=C(NCCCn1ccnc1)CCC
InChI:   InChI=1/C10H17N3O/c1-2-4-10(14)12-5-3-7-13-8-6-11-9-13/h6,8-9H,2-5,7H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.266 g/mol  logS: -0.9818  SlogP: 1.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458507  Sterimol/B1: 2.61676  Sterimol/B2: 3.46453  Sterimol/B3: 3.49509
  Sterimol/B4: 3.89658  Sterimol/L: 16.2317 
 
 Surface and Volume Properties
  Accessible surface: 450.204  Positive charged surface: 354.898  Negative charged surface: 95.3065  Volume: 205.75
  Hydrophobic surface: 343.591  Hydrophilic surface: 106.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.