MMsINC Database Search


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MMsINC code: MMs02346679

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(N\N=C\c1ccccc1[N+](=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14N4O3/c22-17(9-13-10-18-15-7-3-2-6-14(13)15)20-19-11-12-5-1-4-8-16(12)21(23)24/h1-8,10-11,18H,9H2,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.5 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.67975	SlogP: 2.76887	Reactive groups: 0

Topological Properties
Globularity: 0.0743522	Sterimol/B1: 2.41615	Sterimol/B2: 3.03946	Sterimol/B3: 5.40893
Sterimol/B4: 6.31812	Sterimol/L: 17.081

Surface and Volume Properties
Accessible surface: 583.818	Positive charged surface: 303.444	Negative charged surface: 275.989	Volume: 294
Hydrophobic surface: 390.513	Hydrophilic surface: 193.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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.