MMsINC Database Search


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MMsINC code: MMs00135809

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(N(C(C)C)c1ccccc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C17H18N4O/c1-13(2)21(14-8-4-3-5-9-14)17(22)12-20-16-11-7-6-10-15(16)18-19-20/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.344 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.59553	SlogP: 3.1393	Reactive groups: 0

Topological Properties
Globularity: 0.121985	Sterimol/B1: 2.8227	Sterimol/B2: 2.83648	Sterimol/B3: 5.84952
Sterimol/B4: 7.36945	Sterimol/L: 14.977

Surface and Volume Properties
Accessible surface: 526.269	Positive charged surface: 278.269	Negative charged surface: 248	Volume: 288.5
Hydrophobic surface: 410.226	Hydrophilic surface: 116.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.