MMsINC Database Search


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MMsINC code: MMs01604479

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(NCc1ccccc1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C15H13N3O/c19-15(16-10-11-6-2-1-3-7-11)14-12-8-4-5-9-13(12)17-18-14/h1-9H,10H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0666 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.73455	SlogP: 2.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0487302	Sterimol/B1: 3.58377	Sterimol/B2: 3.61717	Sterimol/B3: 3.61839
Sterimol/B4: 4.48233	Sterimol/L: 16.3922

Surface and Volume Properties
Accessible surface: 496.524	Positive charged surface: 276.861	Negative charged surface: 213.123	Volume: 244
Hydrophobic surface: 386.319	Hydrophilic surface: 110.205

Pharmacophoric Properties
Hydrogen bond donors: 3	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.