MMsINC Database Search


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MMsINC code: MMs02238936

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(N1C=CN(C(=O)C)C1c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H15N3O2/c1-10(19)17-7-8-18(11(2)20)15(17)13-9-16-14-6-4-3-5-12(13)14/h3-9,15-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1137 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -1.86511	SlogP: 2.4438	Reactive groups: 0

Topological Properties
Globularity: 0.15488	Sterimol/B1: 2.52858	Sterimol/B2: 2.99487	Sterimol/B3: 4.25633
Sterimol/B4: 8.55947	Sterimol/L: 12.9757

Surface and Volume Properties
Accessible surface: 478.947	Positive charged surface: 273.353	Negative charged surface: 203.361	Volume: 259
Hydrophobic surface: 383.844	Hydrophilic surface: 95.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.