MMsINC Database Search


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MMsINC code: MMs00376614

Type: Neutral
Formula: C₁₉H₁₄N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H14N4O3/c1-26-15-7-5-12(6-8-15)16-10-18(22-19(21)17(16)11-20)13-3-2-4-14(9-13)23(24)25/h2-10H,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.137 kcal/mol

Physical Properties
Molecular Weight: 346.346 g/mol	logS: -6.17198	SlogP: 3.78628	Reactive groups: 0

Topological Properties
Globularity: 0.0242622	Sterimol/B1: 2.53396	Sterimol/B2: 3.37468	Sterimol/B3: 3.6476
Sterimol/B4: 7.88487	Sterimol/L: 18.228

Surface and Volume Properties
Accessible surface: 585.227	Positive charged surface: 308.059	Negative charged surface: 267.831	Volume: 315.125
Hydrophobic surface: 357.134	Hydrophilic surface: 228.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.