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NCID-ZINC01592161

 MMsINC code: MMs02246733
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)NCCCC)C
InChI:   InChI=1/C11H17N5O2/c1-4-5-6-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -2.23672  SlogP: 1.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016158  Sterimol/B1: 2.37475  Sterimol/B2: 2.51338  Sterimol/B3: 4.32688
  Sterimol/B4: 4.777  Sterimol/L: 16.1116 
 
 Surface and Volume Properties
  Accessible surface: 491.066  Positive charged surface: 387.342  Negative charged surface: 103.723  Volume: 238.25
  Hydrophobic surface: 311.307  Hydrophilic surface: 179.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.