MMsINC Database Search


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MMsINC code: MMs01745389

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(cc(nc1Cc1ccccc1)N(N)CC)C

InChI:

InChI=1/C14H18N4/c1-3-18(15)14-9-11(2)16-13(17-14)10-12-7-5-4-6-8-12/h4-9H,3,10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6022 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -2.65074	SlogP: 2.07579	Reactive groups: 0

Topological Properties
Globularity: 0.0971125	Sterimol/B1: 3.45872	Sterimol/B2: 3.80892	Sterimol/B3: 3.93266
Sterimol/B4: 6.24963	Sterimol/L: 14.1571

Surface and Volume Properties
Accessible surface: 507.582	Positive charged surface: 345.555	Negative charged surface: 162.027	Volume: 254.25
Hydrophobic surface: 402.654	Hydrophilic surface: 104.928

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.