MMsINC Database Search


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MMsINC code: MMs03243414

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O(C)c1ccccc1NC(C#N)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H13N3O3/c1-21-15-8-3-2-7-13(15)17-14(10-16)11-5-4-6-12(9-11)18(19)20/h2-9,14,17H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.083 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.16722	SlogP: 3.37568	Reactive groups: 0

Topological Properties
Globularity: 0.0710649	Sterimol/B1: 2.5401	Sterimol/B2: 2.87203	Sterimol/B3: 5.55777
Sterimol/B4: 7.45626	Sterimol/L: 14.7956

Surface and Volume Properties
Accessible surface: 517.183	Positive charged surface: 263.696	Negative charged surface: 253.486	Volume: 261.625
Hydrophobic surface: 361.47	Hydrophilic surface: 155.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.