MMsINC Database Search


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MMsINC code: MMs03290777

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O\N=C(\C(n1ccnc1C)c1ccccc1)/c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-14-19-12-13-21(14)18(16-10-6-3-7-11-16)17(20-22)15-8-4-2-5-9-15/h2-13,18,22H,1H3/b20-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.087 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.55777	SlogP: 3.75492	Reactive groups: 0

Topological Properties
Globularity: 0.29547	Sterimol/B1: 1.969	Sterimol/B2: 3.99236	Sterimol/B3: 6.16119
Sterimol/B4: 6.25135	Sterimol/L: 12.832

Surface and Volume Properties
Accessible surface: 511.81	Positive charged surface: 317.393	Negative charged surface: 194.417	Volume: 290.375
Hydrophobic surface: 439.734	Hydrophilic surface: 72.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.