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MMsINC code: MMs01747877

Type: Neutral
Formula: C₁₆H₁₈N₆O₂

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)C(=O)N)c2cc1

InChI:

InChI=1/C16H18N6O2/c1-24-10-2-3-11-12(8-10)20-14-13(11)18-9-19-15(14)21-4-6-22(7-5-21)16(17)23/h2-3,8-9,20H,4-7H2,1H3,(H2,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3673 kcal/mol

Physical Properties
Molecular Weight: 326.36 g/mol	logS: -2.8448	SlogP: 1.3204	Reactive groups: 0

Topological Properties
Globularity: 0.0276359	Sterimol/B1: 2.74448	Sterimol/B2: 2.92884	Sterimol/B3: 3.47699
Sterimol/B4: 7.62054	Sterimol/L: 17.3073

Surface and Volume Properties
Accessible surface: 552.077	Positive charged surface: 409.942	Negative charged surface: 136.6	Volume: 296.75
Hydrophobic surface: 354.138	Hydrophilic surface: 197.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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.