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MMsINC code: MMs00532036

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

Oc1ccc(\N=C\c2cc([N+](=O)[O-])ccc2)cc1-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H16N4O3/c1-13-5-7-18-19(9-13)24-21(23-18)17-11-15(6-8-20(17)26)22-12-14-3-2-4-16(10-14)25(27)28/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)=90.1463 kcal/mol

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

Topological Properties
Globularity: 0.020339	Sterimol/B1: 2.28101	Sterimol/B2: 3.57199	Sterimol/B3: 3.59632
Sterimol/B4: 8.76162	Sterimol/L: 20.4574

Surface and Volume Properties
Accessible surface: 649.769	Positive charged surface: 341.788	Negative charged surface: 307.982	Volume: 342.5
Hydrophobic surface: 484.39	Hydrophilic surface: 165.379

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.