MMsINC Database Search


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MMsINC code: MMs02536872

Type: Neutral
Formula: C₁₉H₁₂N₄O₃

SMILES:

O=C1N(CC(=O)C(C#N)c2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C19H12N4O3/c20-9-13(17-21-14-7-3-4-8-15(14)22-17)16(24)10-23-18(25)11-5-1-2-6-12(11)19(23)26/h1-8,13H,10H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3733 kcal/mol

Physical Properties
Molecular Weight: 344.33 g/mol	logS: -4.5989	SlogP: 2.03538	Reactive groups: 1

Topological Properties
Globularity: 0.0924423	Sterimol/B1: 2.35116	Sterimol/B2: 4.00498	Sterimol/B3: 4.11518
Sterimol/B4: 8.10244	Sterimol/L: 16.3846

Surface and Volume Properties
Accessible surface: 585.648	Positive charged surface: 290.113	Negative charged surface: 295.535	Volume: 308.375
Hydrophobic surface: 380.165	Hydrophilic surface: 205.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.