MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02629578

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(NN=C(c1ccccc1)c1ccccc1)c1n[nH]cc1

InChI:

InChI=1/C17H14N4O/c22-17(15-11-12-18-19-15)21-20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H,(H,18,19)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.525 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.19381	SlogP: 2.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0316411	Sterimol/B1: 3.01715	Sterimol/B2: 3.01718	Sterimol/B3: 3.41649
Sterimol/B4: 8.13411	Sterimol/L: 15.9768

Surface and Volume Properties
Accessible surface: 535.652	Positive charged surface: 291.537	Negative charged surface: 244.116	Volume: 281
Hydrophobic surface: 390.669	Hydrophilic surface: 144.983

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.