MMsINC Database Search


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MMsINC code: MMs00111214

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

OCCN(CCO)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H15N3O2/c15-7-5-14(6-8-16)11-12-9-3-1-2-4-10(9)13-11/h1-4,15-16H,5-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4484 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.92865	SlogP: 0.3539	Reactive groups: 0

Topological Properties
Globularity: 0.109041	Sterimol/B1: 3.04438	Sterimol/B2: 3.70112	Sterimol/B3: 3.9846
Sterimol/B4: 5.09485	Sterimol/L: 11.9454

Surface and Volume Properties
Accessible surface: 446.3	Positive charged surface: 329.988	Negative charged surface: 116.312	Volume: 216.125
Hydrophobic surface: 314.308	Hydrophilic surface: 131.992

Pharmacophoric Properties
Hydrogen bond donors: 4	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.