MMsINC Database Search


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MMsINC code: MMs00180493

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(Nc1ncc(n1C)-c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14N4O3/c1-20-15(12-6-3-2-4-7-12)11-18-17(20)19-16(22)13-8-5-9-14(10-13)21(23)24/h2-11H,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4476 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -5.64025	SlogP: 3.6068	Reactive groups: 0

Topological Properties
Globularity: 0.00466358	Sterimol/B1: 2.26703	Sterimol/B2: 2.56844	Sterimol/B3: 2.6324
Sterimol/B4: 6.02712	Sterimol/L: 19.1132

Surface and Volume Properties
Accessible surface: 548.935	Positive charged surface: 289.575	Negative charged surface: 259.36	Volume: 292.375
Hydrophobic surface: 403.742	Hydrophilic surface: 145.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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.