MMsINC Database Search


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

MMsINC code: MMs02101420

Type: Ionized
Formula: C₁₅H₉N₄O₂-

SMILES:

O=C([O-])c1cnc(nc1-c1ccncc1)-c1ncccc1

InChI:

InChI=1/C15H10N4O2/c20-15(21)11-9-18-14(12-3-1-2-6-17-12)19-13(11)10-4-7-16-8-5-10/h1-9H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7216 kcal/mol

Physical Properties
Molecular Weight: 277.263 g/mol	logS: -3.05095	SlogP: 0.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0365369	Sterimol/B1: 2.85823	Sterimol/B2: 3.20034	Sterimol/B3: 5.1578
Sterimol/B4: 5.33999	Sterimol/L: 14.0773

Surface and Volume Properties
Accessible surface: 491.432	Positive charged surface: 306.1	Negative charged surface: 183.389	Volume: 251.875
Hydrophobic surface: 353.869	Hydrophilic surface: 137.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02101419
KEYORGANICS-ZINC01393470