MMsINC Database Search


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MMsINC code: MMs01287632

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NNC(=C)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O/c1-12(13-7-3-2-4-8-13)19-20-17(21)15-11-18-16-10-6-5-9-14(15)16/h2-11,18-19H,1H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.069 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.84788	SlogP: 3.0732	Reactive groups: 1

Topological Properties
Globularity: 1.19308e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10059	Sterimol/B3: 2.10777
Sterimol/B4: 6.50933	Sterimol/L: 17.6735

Surface and Volume Properties
Accessible surface: 525.409	Positive charged surface: 258.345	Negative charged surface: 261.066	Volume: 274.5
Hydrophobic surface: 392.742	Hydrophilic surface: 132.667

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.