MMsINC Database Search


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MMsINC code: MMs00065384

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccc(Nc2nc3c(cccc3)c(c2)C)cc1)C

InChI:

InChI=1/C18H17N3O/c1-12-11-18(21-17-6-4-3-5-16(12)17)20-15-9-7-14(8-10-15)19-13(2)22/h3-11H,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0468 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.58837	SlogP: 4.24522	Reactive groups: 0

Topological Properties
Globularity: 0.0170075	Sterimol/B1: 2.63977	Sterimol/B2: 2.82555	Sterimol/B3: 3.45647
Sterimol/B4: 7.10419	Sterimol/L: 16.0154

Surface and Volume Properties
Accessible surface: 539.559	Positive charged surface: 321.17	Negative charged surface: 214.116	Volume: 288.25
Hydrophobic surface: 451.884	Hydrophilic surface: 87.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.