MMsINC Database Search


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MMsINC code: MMs00119092

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1c2c(ncnc2NCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C17H14N4/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11,21H,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4383 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -4.26874	SlogP: 3.9896	Reactive groups: 0

Topological Properties
Globularity: 0.046941	Sterimol/B1: 3.21705	Sterimol/B2: 3.61718	Sterimol/B3: 3.61818
Sterimol/B4: 7.15984	Sterimol/L: 16.309

Surface and Volume Properties
Accessible surface: 526.985	Positive charged surface: 315.112	Negative charged surface: 205.658	Volume: 270.875
Hydrophobic surface: 424.973	Hydrophilic surface: 102.012

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