MMsINC Database Search


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MMsINC code: MMs02008195

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.275 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.23174	SlogP: 3.63962	Reactive groups: 0

Topological Properties
Globularity: 0.0163634	Sterimol/B1: 2.54682	Sterimol/B2: 2.78158	Sterimol/B3: 3.06442
Sterimol/B4: 8.43171	Sterimol/L: 16.4937

Surface and Volume Properties
Accessible surface: 552.69	Positive charged surface: 345.843	Negative charged surface: 206.847	Volume: 291.625
Hydrophobic surface: 396.384	Hydrophilic surface: 156.306

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.