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PUBCHEM-ZINC05899951

 MMsINC code: MMs03435491
Type: Neutral
Formula: C10H14N4O
SMILES:   O=C(N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C10H14N4O/c1-9(15)13-5-7-14(8-6-13)10-11-3-2-4-12-10/h2-4H,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -1.03967  SlogP: 0.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675935  Sterimol/B1: 2.20059  Sterimol/B2: 2.96461  Sterimol/B3: 4.04376
  Sterimol/B4: 4.61465  Sterimol/L: 13.6144 
 
 Surface and Volume Properties
  Accessible surface: 410.364  Positive charged surface: 327.759  Negative charged surface: 82.6044  Volume: 201.25
  Hydrophobic surface: 340.711  Hydrophilic surface: 69.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.