MMsINC Database Search


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MMsINC code: MMs00110190

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C=1NC(=O)c3c(N=1)cccc3)cccc2

InChI:

InChI=1/C19H15N3O3/c1-2-22-14-10-6-4-8-12(14)16(23)15(19(22)25)17-20-13-9-5-3-7-11(13)18(24)21-17/h3-10,23H,2H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8358 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.72099	SlogP: 2.7958	Reactive groups: 0

Topological Properties
Globularity: 0.0633928	Sterimol/B1: 2.30116	Sterimol/B2: 3.58652	Sterimol/B3: 3.7469
Sterimol/B4: 7.97946	Sterimol/L: 16.2089

Surface and Volume Properties
Accessible surface: 551.916	Positive charged surface: 320.633	Negative charged surface: 231.283	Volume: 305.875
Hydrophobic surface: 400.668	Hydrophilic surface: 151.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.