MMsINC Database Search


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

MMsINC code: MMs02549110

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc2nc([nH]c2cc1)CCc1ccc(N)cc1

InChI:

InChI=1/C16H15N3O2/c17-12-5-1-10(2-6-12)3-8-15-18-13-7-4-11(16(20)21)9-14(13)19-15/h1-2,4-7,9H,3,8,17H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9886 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -3.45153	SlogP: 1.29374	Reactive groups: 0

Topological Properties
Globularity: 0.0176755	Sterimol/B1: 2.17353	Sterimol/B2: 3.19869	Sterimol/B3: 3.61273
Sterimol/B4: 5.26522	Sterimol/L: 18.4163

Surface and Volume Properties
Accessible surface: 533.242	Positive charged surface: 305.724	Negative charged surface: 227.518	Volume: 264.375
Hydrophobic surface: 334.915	Hydrophilic surface: 198.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02549109
OAKWOOD-ZINC04243805