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MMsINC code: MMs00548655

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C)\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16N4O3/c1-13-10-15(20(26)19(11-13)25(27)28)12-22-16-8-6-14(7-9-16)21-23-17-4-2-3-5-18(17)24-21/h2-12,26H,1H3,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.318 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -7.31718	SlogP: 4.90272	Reactive groups: 0

Topological Properties
Globularity: 0.0148071	Sterimol/B1: 2.10517	Sterimol/B2: 2.2245	Sterimol/B3: 3.61115
Sterimol/B4: 7.48211	Sterimol/L: 20.3329

Surface and Volume Properties
Accessible surface: 634.693	Positive charged surface: 338.088	Negative charged surface: 296.605	Volume: 342.75
Hydrophobic surface: 483.152	Hydrophilic surface: 151.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.