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MMsINC code: MMs01341857

Type: Neutral
Formula: C₁₄H₁₈N₄O₃

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NCCCO

InChI:

InChI=1/C14H18N4O3/c15-12-11(16-7-4-8-19)13(20)17-14(21)18(12)9-10-5-2-1-3-6-10/h1-3,5-6,16,19H,4,7-9,15H2,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0732 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -1.9528	SlogP: 0.1046	Reactive groups: 0

Topological Properties
Globularity: 0.0820155	Sterimol/B1: 2.21376	Sterimol/B2: 3.22796	Sterimol/B3: 5.21978
Sterimol/B4: 6.33407	Sterimol/L: 16.1072

Surface and Volume Properties
Accessible surface: 521.677	Positive charged surface: 356.656	Negative charged surface: 165.022	Volume: 268.625
Hydrophobic surface: 310.896	Hydrophilic surface: 210.781

Pharmacophoric Properties
Hydrogen bond donors: 4	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.