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MMsINC code: MMs03921912

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)CN)Cc1ccccc1

InChI:

InChI=1/C17H18N4O4/c18-11-16(22)20-15(10-12-4-2-1-3-5-12)17(23)19-13-6-8-14(9-7-13)21(24)25/h1-9,15H,10-11,18H2,(H,19,23)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.59 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -4.0705	SlogP: 1.21947	Reactive groups: 0

Topological Properties
Globularity: 0.0389668	Sterimol/B1: 2.90358	Sterimol/B2: 3.14499	Sterimol/B3: 3.38504
Sterimol/B4: 8.38481	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 589.945	Positive charged surface: 325.421	Negative charged surface: 264.525	Volume: 311.875
Hydrophobic surface: 383.411	Hydrophilic surface: 206.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03921913
SIAL-ZINC04544866