MMsINC Database Search


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MMsINC code: MMs00087570

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(N)c1c(cc(nc1Nc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C18H17N3O/c1-11-10-12(2)20-18(16(11)17(19)22)21-15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,1-2H3,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3323 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.97563	SlogP: 3.69414	Reactive groups: 0

Topological Properties
Globularity: 0.0669616	Sterimol/B1: 2.68042	Sterimol/B2: 3.82866	Sterimol/B3: 3.98409
Sterimol/B4: 6.40132	Sterimol/L: 14.5979

Surface and Volume Properties
Accessible surface: 538.521	Positive charged surface: 311.563	Negative charged surface: 215.591	Volume: 286
Hydrophobic surface: 436.667	Hydrophilic surface: 101.854

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.