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NCID-ZINC01583499

 MMsINC code: MMs02240370
Type: Neutral
Formula: C15H21N5O3
SMILES:   Oc1ccc(cc1)CC1NC(=O)C(NC1=O)CCCNC(N)=N
InChI:   InChI=1/C15H21N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.365 g/mol  logS: -2.27602  SlogP: -0.81886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304011  Sterimol/B1: 2.74612  Sterimol/B2: 3.24559  Sterimol/B3: 3.98839
  Sterimol/B4: 4.65002  Sterimol/L: 19.422 
 
 Surface and Volume Properties
  Accessible surface: 573.338  Positive charged surface: 374.583  Negative charged surface: 198.756  Volume: 296.125
  Hydrophobic surface: 270.465  Hydrophilic surface: 302.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02240371
NCID-ZINC01583499