MMsINC Database Search


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MMsINC code: MMs01743435

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H14N4O3/c1-20-11-15(14-4-2-3-5-16(14)20)17(22)19-18-10-12-6-8-13(9-7-12)21(23)24/h2-11H,1H3,(H,19,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2217 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.51229	SlogP: 3.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0017529	Sterimol/B1: 2.10608	Sterimol/B2: 2.28096	Sterimol/B3: 2.51259
Sterimol/B4: 7.80299	Sterimol/L: 19.1294

Surface and Volume Properties
Accessible surface: 577.434	Positive charged surface: 299.433	Negative charged surface: 272.161	Volume: 296.25
Hydrophobic surface: 407.22	Hydrophilic surface: 170.214

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.