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ENAMINE-ZINC04163666

 MMsINC code: MMs01532052
Type: Neutral
Formula: C18H20N7P
SMILES:   P=1(N=C(c2c(nn(-c3ccccc3)c2N)N=1)c1ccccc1)(NC)NC
InChI:   InChI=1/C18H20N7P/c1-20-26(21-2)23-16(13-9-5-3-6-10-13)15-17(19)25(22-18(15)24-26)14-11-7-4-8-12-14/h3-12,20-21H,19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.381 g/mol  logS: -2.98713  SlogP: 3.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200991  Sterimol/B1: 2.33618  Sterimol/B2: 2.6344  Sterimol/B3: 7.51245
  Sterimol/B4: 9.53177  Sterimol/L: 14.2089 
 
 Surface and Volume Properties
  Accessible surface: 598.566  Positive charged surface: 385.487  Negative charged surface: 213.078  Volume: 342
  Hydrophobic surface: 488.64  Hydrophilic surface: 109.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.