MMsINC Database Search


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MMsINC code: MMs00520594

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1cc(ccc1)C)c1n[nH]c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6888 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.26443	SlogP: 3.12362	Reactive groups: 0

Topological Properties
Globularity: 0.0203492	Sterimol/B1: 2.23423	Sterimol/B2: 3.34433	Sterimol/B3: 3.44101
Sterimol/B4: 5.27066	Sterimol/L: 15.9999

Surface and Volume Properties
Accessible surface: 480.124	Positive charged surface: 273.809	Negative charged surface: 200.506	Volume: 243.875
Hydrophobic surface: 380.636	Hydrophilic surface: 99.488

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.