MMsINC Database Search


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MMsINC code: MMs02628089

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

O=C(NCc1ccc([N+](=O)[O-])cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N4O3/c20-15(14-17-12-3-1-2-4-13(12)18-14)16-9-10-5-7-11(8-6-10)19(21)22/h1-8H,9H2,(H,16,20)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7022 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -4.34066	SlogP: 2.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0456007	Sterimol/B1: 3.60713	Sterimol/B2: 3.61582	Sterimol/B3: 3.61918
Sterimol/B4: 5.56862	Sterimol/L: 17.1542

Surface and Volume Properties
Accessible surface: 535.913	Positive charged surface: 268.595	Negative charged surface: 267.319	Volume: 264.25
Hydrophobic surface: 353.49	Hydrophilic surface: 182.423

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.