MMsINC Database Search


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MMsINC code: MMs01050760

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)Nc1ncccc1

InChI:

InChI=1/C15H13N3O2/c19-14(17-13-7-3-4-8-16-13)10-18-9-11-5-1-2-6-12(11)15(18)20/h1-8H,9-10H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7167 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -2.59697	SlogP: 1.9425	Reactive groups: 0

Topological Properties
Globularity: 0.0715356	Sterimol/B1: 3.30762	Sterimol/B2: 3.45607	Sterimol/B3: 4.58635
Sterimol/B4: 5.02093	Sterimol/L: 16.0014

Surface and Volume Properties
Accessible surface: 505.523	Positive charged surface: 319.813	Negative charged surface: 185.71	Volume: 250.375
Hydrophobic surface: 401.764	Hydrophilic surface: 103.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.