MMsINC Database Search


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MMsINC code: MMs01925011

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc([N+](=O)[O-])ccc1)-c1cc(ccc1
)C)C

InChI:

InChI=1/C21H18N4O4/c1-13-6-4-7-14(10-13)19-18-17(22(2)21(27)23(3)20(18)26)12-24(19)15-8-5-9-16(11-15)25(28)29/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0397 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -5.54634	SlogP: 4.00272	Reactive groups: 0

Topological Properties
Globularity: 0.0876134	Sterimol/B1: 2.49136	Sterimol/B2: 3.43321	Sterimol/B3: 5.25386
Sterimol/B4: 8.87929	Sterimol/L: 14.5632

Surface and Volume Properties
Accessible surface: 609.752	Positive charged surface: 361.035	Negative charged surface: 248.717	Volume: 354.5
Hydrophobic surface: 453.144	Hydrophilic surface: 156.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.