MMsINC Database Search


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MMsINC code: MMs02307965

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1nccn1C

InChI:

InChI=1/C15H13N3O/c1-18-10-9-16-14(18)15(19)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-10H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.206 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.5628	SlogP: 3.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0246833	Sterimol/B1: 2.16908	Sterimol/B2: 3.38371	Sterimol/B3: 3.7373
Sterimol/B4: 6.17859	Sterimol/L: 14.2751

Surface and Volume Properties
Accessible surface: 472.198	Positive charged surface: 302.698	Negative charged surface: 159.731	Volume: 244
Hydrophobic surface: 410.89	Hydrophilic surface: 61.308

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.