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MMsINC code: MMs02300447

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

OCCN(Cc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C12H17N3O/c1-2-15(7-8-16)9-12-13-10-5-3-4-6-11(10)14-12/h3-6,16H,2,7-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4735 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.63252	SlogP: 1.6435	Reactive groups: 0

Topological Properties
Globularity: 0.112719	Sterimol/B1: 2.22292	Sterimol/B2: 3.45893	Sterimol/B3: 4.05256
Sterimol/B4: 6.60458	Sterimol/L: 13.0055

Surface and Volume Properties
Accessible surface: 460.224	Positive charged surface: 328.735	Negative charged surface: 131.489	Volume: 225.625
Hydrophobic surface: 348.092	Hydrophilic surface: 112.132

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02300448
NCID-ZINC01664129