MMsINC Database Search


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MMsINC code: MMs00421858

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

OCCCNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C15H18N6O/c1-11-17-14(16-8-5-9-22)13-15(18-11)21(20-19-13)10-12-6-3-2-4-7-12/h2-4,6-7,22H,5,8-10H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1795 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -2.58517	SlogP: 1.63872	Reactive groups: 0

Topological Properties
Globularity: 0.0770495	Sterimol/B1: 1.99128	Sterimol/B2: 3.76398	Sterimol/B3: 4.4378
Sterimol/B4: 7.54837	Sterimol/L: 17.1574

Surface and Volume Properties
Accessible surface: 566.62	Positive charged surface: 389.678	Negative charged surface: 176.942	Volume: 287.5
Hydrophobic surface: 407.495	Hydrophilic surface: 159.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.