MMsINC Database Search


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MMsINC code: MMs00497188

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H13N5O/c1-8-13-14(10(6-17)15(18)22-16(13)21-20-8)11-7-19-12-5-3-2-4-9(11)12/h2-5,7,14,19H,18H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0005 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -3.63804	SlogP: 2.4176	Reactive groups: 0

Topological Properties
Globularity: 0.215691	Sterimol/B1: 2.50379	Sterimol/B2: 3.43117	Sterimol/B3: 4.83336
Sterimol/B4: 8.30218	Sterimol/L: 12.9321

Surface and Volume Properties
Accessible surface: 485.986	Positive charged surface: 277.635	Negative charged surface: 207.502	Volume: 269.375
Hydrophobic surface: 247.266	Hydrophilic surface: 238.72

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