MMsINC Database Search


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MMsINC code: MMs02198294

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1c2c(nc1-c1nc(ccc1)C)cncc2

InChI:

InChI=1/C12H10N4/c1-8-3-2-4-10(14-8)12-15-9-5-6-13-7-11(9)16-12/h2-7H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0546 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -2.25615	SlogP: 2.32832	Reactive groups: 0

Topological Properties
Globularity: 0.0053422	Sterimol/B1: 2.09835	Sterimol/B2: 2.28278	Sterimol/B3: 2.51206
Sterimol/B4: 6.101	Sterimol/L: 13.6118

Surface and Volume Properties
Accessible surface: 426.33	Positive charged surface: 288.843	Negative charged surface: 137.487	Volume: 203.625
Hydrophobic surface: 359.371	Hydrophilic surface: 66.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02198295
NANOSIN-ZINC01514658