MMsINC Database Search


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MMsINC code: MMs00258361

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc2n(c1)-c1c(N2CCCC)cccc1

InChI:

InChI=1/C19H18N4O2/c1-2-3-12-21-17-6-4-5-7-18(17)22-13-16(20-19(21)22)14-8-10-15(11-9-14)23(24)25/h4-11,13H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.64 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -6.64409	SlogP: 4.6991	Reactive groups: 0

Topological Properties
Globularity: 0.0309211	Sterimol/B1: 2.10366	Sterimol/B2: 2.38075	Sterimol/B3: 4.1703
Sterimol/B4: 10.4313	Sterimol/L: 16.3125

Surface and Volume Properties
Accessible surface: 601.568	Positive charged surface: 324.654	Negative charged surface: 276.914	Volume: 320.625
Hydrophobic surface: 454.215	Hydrophilic surface: 147.353

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.