MMsINC Database Search


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MMsINC code: MMs02134413

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2N(CC)CC)cc1OC

InChI:

InChI=1/C14H19N3O2/c1-5-17(6-2)14-10-7-12(18-3)13(19-4)8-11(10)15-9-16-14/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.934 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -3.12827	SlogP: 2.4932	Reactive groups: 0

Topological Properties
Globularity: 0.162108	Sterimol/B1: 2.33317	Sterimol/B2: 5.48082	Sterimol/B3: 6.18586
Sterimol/B4: 6.19082	Sterimol/L: 13.5911

Surface and Volume Properties
Accessible surface: 488.515	Positive charged surface: 395.082	Negative charged surface: 92.1283	Volume: 262.5
Hydrophobic surface: 361.451	Hydrophilic surface: 127.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.