MMsINC Database Search


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MMsINC code: MMs00082844

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(cc(nc1NCc1cccnc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.94816 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -1.82248	SlogP: 2.36694	Reactive groups: 0

Topological Properties
Globularity: 0.0633904	Sterimol/B1: 2.15394	Sterimol/B2: 3.41403	Sterimol/B3: 3.82272
Sterimol/B4: 7.27758	Sterimol/L: 14.1887

Surface and Volume Properties
Accessible surface: 464.452	Positive charged surface: 335.822	Negative charged surface: 128.63	Volume: 220.75
Hydrophobic surface: 399.925	Hydrophilic surface: 64.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.