MMsINC Database Search


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MMsINC code: MMs02257796

Type: Neutral
Formula: C₉H₁₅N₃O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CN(N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9033 kcal/mol

Physical Properties
Molecular Weight: 197.238 g/mol	logS: 0.19431	SlogP: 0.28352	Reactive groups: 0

Topological Properties
Globularity: 0.0994998	Sterimol/B1: 2.83152	Sterimol/B2: 2.95092	Sterimol/B3: 3.13353
Sterimol/B4: 7.1867	Sterimol/L: 11.2157

Surface and Volume Properties
Accessible surface: 396.756	Positive charged surface: 314.128	Negative charged surface: 82.6286	Volume: 192.75
Hydrophobic surface: 224.206	Hydrophilic surface: 172.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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.