MMsINC Database Search


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MMsINC code: MMs02082158

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

O(C)c1ccc(cc1)CCNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C15H18N6O/c1-3-21-15-13(19-20-21)14(17-10-18-15)16-9-8-11-4-6-12(22-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6151 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -3.03271	SlogP: 2.17077	Reactive groups: 0

Topological Properties
Globularity: 0.0419111	Sterimol/B1: 2.62949	Sterimol/B2: 3.16587	Sterimol/B3: 4.47025
Sterimol/B4: 4.72355	Sterimol/L: 19.6507

Surface and Volume Properties
Accessible surface: 568.947	Positive charged surface: 410.651	Negative charged surface: 158.296	Volume: 290.25
Hydrophobic surface: 401.568	Hydrophilic surface: 167.379

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.