MMsINC Database Search


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MMsINC code: MMs00105058

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc2n(c1)-c1c(N2CC)cccc1

InChI:

InChI=1/C17H14N4O2/c1-2-19-15-5-3-4-6-16(15)20-11-14(18-17(19)20)12-7-9-13(10-8-12)21(22)23/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.974 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -5.9271	SlogP: 3.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0153555	Sterimol/B1: 2.04684	Sterimol/B2: 2.51777	Sterimol/B3: 3.40969
Sterimol/B4: 8.12681	Sterimol/L: 16.892

Surface and Volume Properties
Accessible surface: 533.165	Positive charged surface: 271.852	Negative charged surface: 261.312	Volume: 283.75
Hydrophobic surface: 387.479	Hydrophilic surface: 145.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.