MMsINC Database Search


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MMsINC code: MMs00816231

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c2c(cccc2)c(\N=C\N(C)C)cc1N(C)C

InChI:

InChI=1/C14H18N4/c1-17(2)10-15-13-9-14(18(3)4)16-12-8-6-5-7-11(12)13/h5-10H,1-4H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7295 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -2.29924	SlogP: 2.5222	Reactive groups: 0

Topological Properties
Globularity: 0.0194796	Sterimol/B1: 2.62207	Sterimol/B2: 2.66372	Sterimol/B3: 5.49086
Sterimol/B4: 6.64111	Sterimol/L: 12.7582

Surface and Volume Properties
Accessible surface: 496.873	Positive charged surface: 406.325	Negative charged surface: 85.0117	Volume: 256
Hydrophobic surface: 460.184	Hydrophilic surface: 36.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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.