MMsINC Database Search


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MMsINC code: MMs02314264

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(cc(nc1N)N(C)c1ccccc1)C

InChI:

InChI=1/C12H14N4/c1-9-8-11(15-12(13)14-9)16(2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7679 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.98628	SlogP: 2.13512	Reactive groups: 0

Topological Properties
Globularity: 0.11015	Sterimol/B1: 3.6005	Sterimol/B2: 3.81779	Sterimol/B3: 4.01286
Sterimol/B4: 5.66097	Sterimol/L: 13.2726

Surface and Volume Properties
Accessible surface: 454.432	Positive charged surface: 319.658	Negative charged surface: 134.775	Volume: 218.125
Hydrophobic surface: 353.29	Hydrophilic surface: 101.142

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.