MMsINC Database Search


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MMsINC code: MMs02118631

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

InChI=1/C15H11N3O/c19-12-6-4-11(5-7-12)15-17-10-8-14(18-15)13-3-1-2-9-16-13/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.768 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -3.71729	SlogP: 2.9112	Reactive groups: 0

Topological Properties
Globularity: 0.00165145	Sterimol/B1: 2.14746	Sterimol/B2: 2.19497	Sterimol/B3: 2.56379
Sterimol/B4: 7.6106	Sterimol/L: 15.0127

Surface and Volume Properties
Accessible surface: 474.509	Positive charged surface: 293.543	Negative charged surface: 175.43	Volume: 238
Hydrophobic surface: 383.014	Hydrophilic surface: 91.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.