MMsINC Database Search


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MMsINC code: MMs02241139

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(NNCCC)c1ccncc1

InChI:

InChI=1/C9H13N3O/c1-2-5-11-12-9(13)8-3-6-10-7-4-8/h3-4,6-7,11H,2,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8368 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -0.49914	SlogP: 0.726	Reactive groups: 0

Topological Properties
Globularity: 0.0168733	Sterimol/B1: 2.39586	Sterimol/B2: 2.42686	Sterimol/B3: 3.69678
Sterimol/B4: 4.43332	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 409.317	Positive charged surface: 294.493	Negative charged surface: 114.824	Volume: 181.75
Hydrophobic surface: 302.023	Hydrophilic surface: 107.294

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