MMsINC Database Search


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MMsINC code: MMs02134061

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc2n(ccc2c1CC#N)Cc1ccccc1

InChI:

InChI=1/C17H13N3O2/c18-10-8-14-15-9-11-19(12-13-4-2-1-3-5-13)16(15)6-7-17(14)20(21)22/h1-7,9,11H,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2366 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.53932	SlogP: 3.93025	Reactive groups: 0

Topological Properties
Globularity: 0.148861	Sterimol/B1: 3.53513	Sterimol/B2: 3.68404	Sterimol/B3: 5.37595
Sterimol/B4: 5.38822	Sterimol/L: 13.106

Surface and Volume Properties
Accessible surface: 505.052	Positive charged surface: 236.751	Negative charged surface: 263.65	Volume: 276.25
Hydrophobic surface: 345.288	Hydrophilic surface: 159.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.