MMsINC Database Search


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MMsINC code: MMs02134426

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NC(CC)C)cc1OC

InChI:

InChI=1/C14H19N3O2/c1-5-9(2)17-14-10-6-12(18-3)13(19-4)7-11(10)15-8-16-14/h6-9H,5H2,1-4H3,(H,15,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3758 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -3.19909	SlogP: 2.8574	Reactive groups: 0

Topological Properties
Globularity: 0.0858859	Sterimol/B1: 2.13017	Sterimol/B2: 4.85978	Sterimol/B3: 5.46487
Sterimol/B4: 6.68824	Sterimol/L: 14.646

Surface and Volume Properties
Accessible surface: 511.934	Positive charged surface: 403.788	Negative charged surface: 102.163	Volume: 259
Hydrophobic surface: 385.435	Hydrophilic surface: 126.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.