MMsINC Database Search


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MMsINC code: MMs03080420

Type: Neutral
Formula: C₁₄H₁₈N₆O

SMILES:

OCC1CC(n2c3nc(nc(NC4CC4)c3nc2)N)C=C1

InChI:

InChI=1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2304 kcal/mol

Physical Properties
Molecular Weight: 286.339 g/mol	logS: -2.75904	SlogP: 1.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0449819	Sterimol/B1: 2.34827	Sterimol/B2: 3.36645	Sterimol/B3: 3.78287
Sterimol/B4: 7.20372	Sterimol/L: 17.1596

Surface and Volume Properties
Accessible surface: 546.759	Positive charged surface: 411.219	Negative charged surface: 135.54	Volume: 272.875
Hydrophobic surface: 283.53	Hydrophilic surface: 263.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.