MMsINC Database Search


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MMsINC code: MMs02175567

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

Nc1cc(N)ccc1-c1ccc(N)cc1N

InChI:

InChI=1/C12H14N4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.033 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.69478	SlogP: 1.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0881035	Sterimol/B1: 2.27698	Sterimol/B2: 2.54304	Sterimol/B3: 3.91944
Sterimol/B4: 5.07988	Sterimol/L: 13.7153

Surface and Volume Properties
Accessible surface: 425.423	Positive charged surface: 293.845	Negative charged surface: 130.448	Volume: 211.375
Hydrophobic surface: 214.644	Hydrophilic surface: 210.779

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 0	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.