MMsINC Database Search


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MMsINC code: MMs02177601

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1N(c2c(-c3[nH]nc(c13)C)cccc2)c1ccccc1

InChI:

InChI=1/C17H13N3O/c1-11-15-16(19-18-11)13-9-5-6-10-14(13)20(17(15)21)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2405 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.57185	SlogP: 3.67702	Reactive groups: 0

Topological Properties
Globularity: 0.0950354	Sterimol/B1: 1.969	Sterimol/B2: 3.62311	Sterimol/B3: 3.6235
Sterimol/B4: 9.4988	Sterimol/L: 13.0671

Surface and Volume Properties
Accessible surface: 484.433	Positive charged surface: 272.375	Negative charged surface: 212.059	Volume: 263.25
Hydrophobic surface: 398.142	Hydrophilic surface: 86.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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.