MMsINC Database Search


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MMsINC code: MMs02137314

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H17N3O2/c22-18-15(14-3-1-2-4-16(14)20-18)11-13-5-6-17(19-12-13)21-7-9-23-10-8-21/h1-6,11-12H,7-10H2,(H,20,22)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.485 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.26469	SlogP: 2.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0374128	Sterimol/B1: 2.8894	Sterimol/B2: 3.65582	Sterimol/B3: 3.82135
Sterimol/B4: 4.79835	Sterimol/L: 17.1716

Surface and Volume Properties
Accessible surface: 541.901	Positive charged surface: 380.676	Negative charged surface: 161.225	Volume: 294
Hydrophobic surface: 446.486	Hydrophilic surface: 95.415

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.