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PUBCHEM-ZINC03855982

 MMsINC code: MMs03077974
Type: Neutral
Formula: C14H15N5O2
SMILES:   OC(=O)c1cnc2n(ncc2c1NCCn1cccc1)C
InChI:   InChI=1/C14H15N5O2/c1-18-13-10(9-17-18)12(11(8-16-13)14(20)21)15-4-7-19-5-2-3-6-19/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,16)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.307 g/mol  logS: -1.43796  SlogP: 2.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806444  Sterimol/B1: 2.37074  Sterimol/B2: 2.70799  Sterimol/B3: 4.1317
  Sterimol/B4: 8.44498  Sterimol/L: 14.5731 
 
 Surface and Volume Properties
  Accessible surface: 515.957  Positive charged surface: 368.749  Negative charged surface: 142.774  Volume: 269.375
  Hydrophobic surface: 354.448  Hydrophilic surface: 161.509
 
 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


MMs03077975
PUBCHEM-ZINC03855982