MMsINC Database Search


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MMsINC code: MMs00192364

Type: Neutral
Formula: C₂₁H₁₃N₃O₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C21H13N3O4/c25-21(15-4-3-5-16(12-15)24(26)27)28-17-10-8-14(9-11-17)20-13-22-18-6-1-2-7-19(18)23-20/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.37 kcal/mol

Physical Properties
Molecular Weight: 371.352 g/mol	logS: -5.98355	SlogP: 4.4242	Reactive groups: 0

Topological Properties
Globularity: 0.0286377	Sterimol/B1: 3.51182	Sterimol/B2: 3.58899	Sterimol/B3: 3.82338
Sterimol/B4: 4.99985	Sterimol/L: 21.0613

Surface and Volume Properties
Accessible surface: 622.432	Positive charged surface: 302.133	Negative charged surface: 315.859	Volume: 333
Hydrophobic surface: 467.195	Hydrophilic surface: 155.237

Pharmacophoric Properties
Hydrogen bond donors: 0	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.