MMsINC Database Search


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MMsINC code: MMs01559559

Type: Neutral
Formula: C₁₇H₁₀N₄O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H10N4O/c18-9-11(16-19-13-7-3-4-8-14(13)20-16)15-10-5-1-2-6-12(10)21-17(15)22/h1-8H,(H,19,20)(H,21,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5196 kcal/mol

Physical Properties
Molecular Weight: 286.294 g/mol	logS: -4.63116	SlogP: 2.94938	Reactive groups: 0

Topological Properties
Globularity: 0.0696251	Sterimol/B1: 2.77516	Sterimol/B2: 3.05135	Sterimol/B3: 4.16898
Sterimol/B4: 9.02306	Sterimol/L: 13.516

Surface and Volume Properties
Accessible surface: 493.623	Positive charged surface: 260.447	Negative charged surface: 233.176	Volume: 263.375
Hydrophobic surface: 319.545	Hydrophilic surface: 174.078

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.