MMsINC Database Search


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MMsINC code: MMs00504040

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C\c1cc(ccc1)C

InChI:

InChI=1/C15H15N3O/c1-12-6-5-7-13(10-12)11-16-18-15(19)17-14-8-3-2-4-9-14/h2-11H,1H3,(H2,17,18,19)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2141 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.90925	SlogP: 3.15062	Reactive groups: 0

Topological Properties
Globularity: 0.0104234	Sterimol/B1: 2.52106	Sterimol/B2: 2.66528	Sterimol/B3: 4.04546
Sterimol/B4: 4.61735	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 519.544	Positive charged surface: 303.719	Negative charged surface: 215.825	Volume: 254.375
Hydrophobic surface: 422.29	Hydrophilic surface: 97.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.