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NANOSIN-ZINC04645945

 MMsINC code: MMs02208948
Type: Ionized
Formula: C16H22N5O+
SMILES:   O1C2N=NC(N3CC[NH+](CC3)C)=CC2N(c2c1cccc2)C
InChI:   InChI=1/C16H21N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11,13,16H,7-10H2,1-2H3/p+1/t13-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.386 g/mol  logS: -2.12806  SlogP: 0.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807384  Sterimol/B1: 3.37355  Sterimol/B2: 3.51905  Sterimol/B3: 3.95395
  Sterimol/B4: 5.35306  Sterimol/L: 16.3491 
 
 Surface and Volume Properties
  Accessible surface: 541.495  Positive charged surface: 428.493  Negative charged surface: 113.001  Volume: 297.875
  Hydrophobic surface: 436.943  Hydrophilic surface: 104.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02208947
NANOSIN-ZINC04645945