MMsINC Database Search


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MMsINC code: MMs03364735

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc2ncnc(Nc3cc(cc(c3)C)C)c2cc1

InChI:

InChI=1/C17H15N3O2/c1-10-5-11(2)7-13(6-10)20-16-14-4-3-12(17(21)22)8-15(14)18-9-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7097 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -5.24369	SlogP: 2.35374	Reactive groups: 0

Topological Properties
Globularity: 0.0457088	Sterimol/B1: 2.11458	Sterimol/B2: 3.00847	Sterimol/B3: 3.58142
Sterimol/B4: 7.28133	Sterimol/L: 16.2096

Surface and Volume Properties
Accessible surface: 540.143	Positive charged surface: 297.727	Negative charged surface: 236.612	Volume: 279.375
Hydrophobic surface: 375.155	Hydrophilic surface: 164.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03364734
PUBCHEM-ZINC05734278