MMsINC Database Search


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MMsINC code: MMs00401868

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C(/c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15N3O3/c25-20-11-10-16(24(26)27)12-15(20)13-17(14-6-2-1-3-7-14)21-22-18-8-4-5-9-19(18)23-21/h1-13,25H,(H,22,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.349 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -6.08945	SlogP: 4.58289	Reactive groups: 0

Topological Properties
Globularity: 0.185422	Sterimol/B1: 4.01995	Sterimol/B2: 4.19916	Sterimol/B3: 5.662
Sterimol/B4: 6.616	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 586.381	Positive charged surface: 302.929	Negative charged surface: 283.452	Volume: 329.875
Hydrophobic surface: 448.683	Hydrophilic surface: 137.698

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.