MMsINC Database Search


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MMsINC code: MMs01969351

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

OCCCn1c2N=Cn3nc(nc3-c2c(C)c1C)-c1ccncc1

InChI:

InChI=1/C17H18N6O/c1-11-12(2)22(8-3-9-24)16-14(11)17-20-15(21-23(17)10-19-16)13-4-6-18-7-5-13/h4-7,10,24H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3998 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -3.66887	SlogP: 2.59574	Reactive groups: 0

Topological Properties
Globularity: 0.0256053	Sterimol/B1: 2.16037	Sterimol/B2: 2.93762	Sterimol/B3: 3.3649
Sterimol/B4: 7.83563	Sterimol/L: 17.8004

Surface and Volume Properties
Accessible surface: 580.344	Positive charged surface: 416.671	Negative charged surface: 163.672	Volume: 309.125
Hydrophobic surface: 437.58	Hydrophilic surface: 142.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.