MMsINC Database Search


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MMsINC code: MMs00842334

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(NC1CC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C18H15N3O/c22-18(20-13-5-6-13)15-11-17(12-7-9-19-10-8-12)21-16-4-2-1-3-14(15)16/h1-4,7-11,13H,5-6H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2095 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.80897	SlogP: 3.189	Reactive groups: 0

Topological Properties
Globularity: 0.0212514	Sterimol/B1: 2.44237	Sterimol/B2: 2.66423	Sterimol/B3: 3.06376
Sterimol/B4: 10.7883	Sterimol/L: 14.3699

Surface and Volume Properties
Accessible surface: 536.787	Positive charged surface: 328.169	Negative charged surface: 197.547	Volume: 282.5
Hydrophobic surface: 424.458	Hydrophilic surface: 112.329

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.