MMsINC Database Search


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MMsINC code: MMs02049728

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1c(NCc2ccccc2)c2c(nc1N1CCCC1)n(nc2)C

InChI:

InChI=1/C17H20N6/c1-22-16-14(12-19-22)15(18-11-13-7-3-2-4-8-13)20-17(21-16)23-9-5-6-10-23/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2172 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -4.18612	SlogP: 3.2012	Reactive groups: 0

Topological Properties
Globularity: 0.0707956	Sterimol/B1: 2.51656	Sterimol/B2: 3.66132	Sterimol/B3: 3.75546
Sterimol/B4: 9.96133	Sterimol/L: 15.0399

Surface and Volume Properties
Accessible surface: 581.995	Positive charged surface: 437.01	Negative charged surface: 139.424	Volume: 306.125
Hydrophobic surface: 506.531	Hydrophilic surface: 75.464

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.