MMsINC Database Search


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

MMsINC code: MMs01730371

Type: Tautomer
Formula: C₁₈H₁₅N₅O₃

SMILES:

O=C(N\N=C/c1n(ccc1)-c1ccc([N+](=O)[O-])cc1)c1ccc(nc1)C

InChI:

InChI=1/C18H15N5O3/c1-13-4-5-14(11-19-13)18(24)21-20-12-17-3-2-10-22(17)15-6-8-16(9-7-15)23(25)26/h2-12H,1H3,(H,21,24)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.207 kcal/mol

Physical Properties
Molecular Weight: 349.35 g/mol	logS: -3.69764	SlogP: 2.85282	Reactive groups: 0

Topological Properties
Globularity: 0.048506	Sterimol/B1: 3.19347	Sterimol/B2: 3.21509	Sterimol/B3: 4.488
Sterimol/B4: 6.11053	Sterimol/L: 18.8898

Surface and Volume Properties
Accessible surface: 595.104	Positive charged surface: 292.055	Negative charged surface: 303.049	Volume: 316.625
Hydrophobic surface: 399.176	Hydrophilic surface: 195.928

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

Parent related molecule:

MMs01730370
IBS-ZINC00123658