MMsINC Database Search


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MMsINC code: MMs03135596

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)C1C=CC(C)C(C1(C#N)C#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O3/c1-11-3-8-14(22-2)16(9-17,10-18)15(11)12-4-6-13(7-5-12)19(20)21/h3-8,11,14-15H,1-2H3/t11-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2736 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.97837	SlogP: 2.93287	Reactive groups: 0

Topological Properties
Globularity: 0.177897	Sterimol/B1: 2.52099	Sterimol/B2: 2.74742	Sterimol/B3: 6.10839
Sterimol/B4: 7.71696	Sterimol/L: 14.1934

Surface and Volume Properties
Accessible surface: 498.592	Positive charged surface: 257.479	Negative charged surface: 241.113	Volume: 276.125
Hydrophobic surface: 278.823	Hydrophilic surface: 219.769

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

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.