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NCID-ZINC01680617

 MMsINC code: MMs02314767
Type: Neutral
Formula: C10H15N5
SMILES:   n1cnc2n(ncc2c1NCCCC)C
InChI:   InChI=1/C10H15N5/c1-3-4-5-11-9-8-6-14-15(2)10(8)13-7-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -2.38089  SlogP: 1.9345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186995  Sterimol/B1: 2.3767  Sterimol/B2: 2.51225  Sterimol/B3: 3.55249
  Sterimol/B4: 5.36513  Sterimol/L: 15.4116 
 
 Surface and Volume Properties
  Accessible surface: 446.726  Positive charged surface: 368.713  Negative charged surface: 72.0106  Volume: 209
  Hydrophobic surface: 326.711  Hydrophilic surface: 120.015
 
 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: no related molecules available.