MMsINC Database Search


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MMsINC code: MMs01958857

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C(N)C

InChI:

InChI=1/C13H17N3O/c1-9(14)13(17)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,16H,6-7,14H2,1H3,(H,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8848 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -1.90095	SlogP: 1.17377	Reactive groups: 0

Topological Properties
Globularity: 0.0511148	Sterimol/B1: 2.68016	Sterimol/B2: 3.95326	Sterimol/B3: 3.9613
Sterimol/B4: 5.18705	Sterimol/L: 14.9173

Surface and Volume Properties
Accessible surface: 473.923	Positive charged surface: 311.316	Negative charged surface: 157.882	Volume: 235.5
Hydrophobic surface: 309.781	Hydrophilic surface: 164.142

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs01958858
IBS-ZINC06645437