MMsINC Database Search


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MMsINC code: MMs02651563

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C\c1ccccc1C

InChI:

InChI=1/C15H15N3O/c1-12-7-5-6-8-13(12)11-16-18-15(19)17-14-9-3-2-4-10-14/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)=78.2091 kcal/mol

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

Topological Properties
Globularity: 0.0185282	Sterimol/B1: 2.48617	Sterimol/B2: 3.00524	Sterimol/B3: 3.01753
Sterimol/B4: 5.58636	Sterimol/L: 16.2769

Surface and Volume Properties
Accessible surface: 502.289	Positive charged surface: 289.511	Negative charged surface: 212.778	Volume: 253.375
Hydrophobic surface: 415.927	Hydrophilic surface: 86.362

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.