MMsINC Database Search


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MMsINC code: MMs03094760

Type: Neutral
Formula: C₂₅H₂₄N₄O₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c
1NC(C)(C)C

InChI:

InChI=1/C25H24N4O4/c1-16-12-13-28-21(14-16)26-22(23(28)27-25(2,3)4)17-8-10-20(11-9-17)33-24(30)18-6-5-7-19(15-18)29(31)32/h5-15,27H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=391.199 kcal/mol

Physical Properties
Molecular Weight: 444.491 g/mol	logS: -7.33494	SlogP: 5.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0322948	Sterimol/B1: 2.48937	Sterimol/B2: 3.52198	Sterimol/B3: 4.13278
Sterimol/B4: 8.40262	Sterimol/L: 21.8599

Surface and Volume Properties
Accessible surface: 732.356	Positive charged surface: 378.492	Negative charged surface: 353.865	Volume: 413.375
Hydrophobic surface: 551.812	Hydrophilic surface: 180.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.