MMsINC Database Search


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MMsINC code: MMs01177629

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(N(Cc1cccnc1)C1CC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C18H17N3O/c22-18(17-10-14-5-1-2-6-16(14)20-17)21(15-7-8-15)12-13-4-3-9-19-11-13/h1-6,9-11,15,20H,7-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.586 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -2.92998	SlogP: 3.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0786187	Sterimol/B1: 3.18786	Sterimol/B2: 3.55958	Sterimol/B3: 4.9982
Sterimol/B4: 6.07142	Sterimol/L: 13.5672

Surface and Volume Properties
Accessible surface: 526.235	Positive charged surface: 312.755	Negative charged surface: 207.91	Volume: 287.625
Hydrophobic surface: 436.602	Hydrophilic surface: 89.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.