MMsINC Database Search


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MMsINC code: MMs00922654

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1c2c(ccc1-n1nc(cc1C)C)cccc2N

InChI:

InChI=1/C14H14N4/c1-9-8-10(2)18(17-9)13-7-6-11-4-3-5-12(15)14(11)16-13/h3-8H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.729 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.78625	SlogP: 2.61954	Reactive groups: 0

Topological Properties
Globularity: 0.0247611	Sterimol/B1: 2.5378	Sterimol/B2: 3.74373	Sterimol/B3: 3.91665
Sterimol/B4: 5.4957	Sterimol/L: 14.5787

Surface and Volume Properties
Accessible surface: 460.134	Positive charged surface: 280.098	Negative charged surface: 174.586	Volume: 237.5
Hydrophobic surface: 376.075	Hydrophilic surface: 84.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.