MMsINC Database Search


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MMsINC code: MMs02287689

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O(C)c1ccc(cc1)Cn1nc(OCc2ncccc2)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C21H18N4O4/c1-28-18-8-5-15(6-9-18)13-24-20-10-7-17(25(26)27)12-19(20)21(23-24)29-14-16-4-2-3-11-22-16/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.536 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -5.19444	SlogP: 4.5082	Reactive groups: 0

Topological Properties
Globularity: 0.0938483	Sterimol/B1: 2.16377	Sterimol/B2: 3.44372	Sterimol/B3: 6.50107
Sterimol/B4: 9.8534	Sterimol/L: 17.9051

Surface and Volume Properties
Accessible surface: 668.759	Positive charged surface: 391.405	Negative charged surface: 271.752	Volume: 360.375
Hydrophobic surface: 528.56	Hydrophilic surface: 140.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.