MMsINC Database Search


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MMsINC code: MMs02585107

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C1Nc2c(NC1CC(=O)NCCCOC)cccc2

InChI:

InChI=1/C14H19N3O3/c1-20-8-4-7-15-13(18)9-12-14(19)17-11-6-3-2-5-10(11)16-12/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,15,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2738 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -1.93117	SlogP: 0.962	Reactive groups: 0

Topological Properties
Globularity: 0.0524822	Sterimol/B1: 2.80502	Sterimol/B2: 3.85844	Sterimol/B3: 4.41189
Sterimol/B4: 6.01844	Sterimol/L: 16.7364

Surface and Volume Properties
Accessible surface: 536.857	Positive charged surface: 392.877	Negative charged surface: 143.98	Volume: 267.875
Hydrophobic surface: 401.77	Hydrophilic surface: 135.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.