MMsINC Database Search


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MMsINC code: MMs02257795

Type: Neutral
Formula: C₉H₁₅N₃O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNNC

InChI:

InChI=1/C9H15N3O2/c1-6-9(14)8(4-12-10-2)7(5-13)3-11-6/h3,10,12-14H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2051 kcal/mol

Physical Properties
Molecular Weight: 197.238 g/mol	logS: 0.65852	SlogP: 0.20202	Reactive groups: 1

Topological Properties
Globularity: 0.0884345	Sterimol/B1: 2.39468	Sterimol/B2: 2.80928	Sterimol/B3: 3.38238
Sterimol/B4: 7.82457	Sterimol/L: 12.3423

Surface and Volume Properties
Accessible surface: 417.482	Positive charged surface: 329.706	Negative charged surface: 87.7758	Volume: 195.125
Hydrophobic surface: 246.355	Hydrophilic surface: 171.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.