MMsINC Database Search


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MMsINC code: MMs01583874

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H18N4O/c1-3-21-16-7-5-4-6-15(16)19-17(21)20-18-12-13-8-10-14(22-2)11-9-13/h4-12H,3H2,1-2H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6991 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.29995	SlogP: 3.7772	Reactive groups: 0

Topological Properties
Globularity: 0.0139492	Sterimol/B1: 2.03522	Sterimol/B2: 2.49385	Sterimol/B3: 3.42108
Sterimol/B4: 8.26011	Sterimol/L: 17.7375

Surface and Volume Properties
Accessible surface: 575.799	Positive charged surface: 385.456	Negative charged surface: 190.343	Volume: 295.25
Hydrophobic surface: 474.267	Hydrophilic surface: 101.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.