MMsINC Database Search


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MMsINC code: MMs02479920

Type: Neutral
Formula: C₁₁H₁₇N₃O₂

SMILES:

OCCN(\N=C/c1nc(ccc1)C)CCO

InChI:

InChI=1/C11H17N3O2/c1-10-3-2-4-11(13-10)9-12-14(5-7-15)6-8-16/h2-4,9,15-16H,5-8H2,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.317 kcal/mol

Physical Properties
Molecular Weight: 223.276 g/mol	logS: -0.06172	SlogP: 0.01052	Reactive groups: 0

Topological Properties
Globularity: 0.346685	Sterimol/B1: 2.03792	Sterimol/B2: 3.64729	Sterimol/B3: 4.78875
Sterimol/B4: 7.20256	Sterimol/L: 12.0878

Surface and Volume Properties
Accessible surface: 420.834	Positive charged surface: 330.496	Negative charged surface: 90.3375	Volume: 222.25
Hydrophobic surface: 323.43	Hydrophilic surface: 97.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.