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SPECS-ZINC04128102

 MMsINC code: MMs03937564
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1N(CCC1)CC(=O)N1CCNCC1
InChI:   InChI=1/C10H17N3O2/c14-9-2-1-5-13(9)8-10(15)12-6-3-11-4-7-12/h11H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: 0.12799  SlogP: -0.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106667  Sterimol/B1: 2.41086  Sterimol/B2: 3.60761  Sterimol/B3: 3.90209
  Sterimol/B4: 4.88696  Sterimol/L: 12.7492 
 
 Surface and Volume Properties
  Accessible surface: 425.214  Positive charged surface: 344.014  Negative charged surface: 81.1994  Volume: 206.5
  Hydrophobic surface: 327.106  Hydrophilic surface: 98.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03937565
SPECS-ZINC04128102