MMsINC Database Search


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MMsINC code: MMs00066425

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C15H13N3O/c19-15(11-6-2-1-3-7-11)16-10-14-17-12-8-4-5-9-13(12)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)=42.0448 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.55043	SlogP: 2.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0560382	Sterimol/B1: 2.95607	Sterimol/B2: 3.67063	Sterimol/B3: 4.14513
Sterimol/B4: 5.75842	Sterimol/L: 15.9795

Surface and Volume Properties
Accessible surface: 498.541	Positive charged surface: 280.299	Negative charged surface: 218.242	Volume: 243.75
Hydrophobic surface: 402.764	Hydrophilic surface: 95.777

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.