MMsINC Database Search


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MMsINC code: MMs01370685

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(N1CCc2c1cccc2)Cn1ncc2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C17H14N4O3/c22-17(19-8-7-12-3-1-2-4-15(12)19)11-20-16-6-5-14(21(23)24)9-13(16)10-18-20/h1-6,9-10H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.209 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.42615	SlogP: 2.80017	Reactive groups: 0

Topological Properties
Globularity: 0.113789	Sterimol/B1: 2.91371	Sterimol/B2: 4.25384	Sterimol/B3: 5.09841
Sterimol/B4: 6.40616	Sterimol/L: 16.6117

Surface and Volume Properties
Accessible surface: 543.904	Positive charged surface: 291.33	Negative charged surface: 247.458	Volume: 288.25
Hydrophobic surface: 415.306	Hydrophilic surface: 128.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.