MMsINC Database Search


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MMsINC code: MMs02610362

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(c1cccnc1)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H13N3O2/c1-20-14-6-4-12(5-7-14)13-9-18-16(19-10-13)21-15-3-2-8-17-11-15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8647 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.89081	SlogP: 3.3395	Reactive groups: 0

Topological Properties
Globularity: 0.027106	Sterimol/B1: 3.40212	Sterimol/B2: 3.52814	Sterimol/B3: 4.0606
Sterimol/B4: 4.26651	Sterimol/L: 17.8617

Surface and Volume Properties
Accessible surface: 520.532	Positive charged surface: 361.229	Negative charged surface: 148.235	Volume: 266.75
Hydrophobic surface: 464.684	Hydrophilic surface: 55.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.