MMsINC Database Search


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MMsINC code: MMs02567188

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(CC)C(=O)N(CCc2ccccc2)C(N)=C1

InChI:

InChI=1/C14H17N3O2/c1-2-16-13(18)10-12(15)17(14(16)19)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.34616 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.40377	SlogP: 1.31327	Reactive groups: 0

Topological Properties
Globularity: 0.0384939	Sterimol/B1: 2.1933	Sterimol/B2: 2.68105	Sterimol/B3: 3.61947
Sterimol/B4: 6.77282	Sterimol/L: 14.7234

Surface and Volume Properties
Accessible surface: 488.13	Positive charged surface: 299.72	Negative charged surface: 188.41	Volume: 253
Hydrophobic surface: 357.872	Hydrophilic surface: 130.258

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.