MMsINC Database Search


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MMsINC code: MMs00267440

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

OCCNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H11N3O/c13-6-5-10-9-11-7-3-1-2-4-8(7)12-9/h1-4,13H,5-6H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1036 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -2.00024	SlogP: 0.9671	Reactive groups: 0

Topological Properties
Globularity: 0.0197198	Sterimol/B1: 2.65904	Sterimol/B2: 2.6597	Sterimol/B3: 3.13656
Sterimol/B4: 4.74699	Sterimol/L: 13.2373

Surface and Volume Properties
Accessible surface: 393.862	Positive charged surface: 266.218	Negative charged surface: 127.643	Volume: 171.75
Hydrophobic surface: 260.411	Hydrophilic surface: 133.451

Pharmacophoric Properties
Hydrogen bond donors: 4	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.