MMsINC Database Search


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MMsINC code: MMs02033209

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O1CCN(CC1)c1nc(Nc2ccccc2C)c2c(n1)n(nc2)C

InChI:

InChI=1/C17H20N6O/c1-12-5-3-4-6-14(12)19-15-13-11-18-22(2)16(13)21-17(20-15)23-7-9-24-10-8-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.183 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -4.14165	SlogP: 2.61112	Reactive groups: 0

Topological Properties
Globularity: 0.0661037	Sterimol/B1: 2.33581	Sterimol/B2: 4.02861	Sterimol/B3: 4.53868
Sterimol/B4: 7.77156	Sterimol/L: 13.1835

Surface and Volume Properties
Accessible surface: 562.186	Positive charged surface: 430.565	Negative charged surface: 126.332	Volume: 310.5
Hydrophobic surface: 492.017	Hydrophilic surface: 70.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.