MMsINC Database Search


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MMsINC code: MMs02303320

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

[nH]1c2c(nc1CN1CC1)cccc2

InChI:

InChI=1/C10H11N3/c1-2-4-9-8(3-1)11-10(12-9)7-13-5-6-13/h1-4H,5-7H2,(H,11,12)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.67 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -1.65669	SlogP: 1.6449	Reactive groups: 1

Topological Properties
Globularity: 0.0413459	Sterimol/B1: 2.52248	Sterimol/B2: 3.21087	Sterimol/B3: 3.36961
Sterimol/B4: 4.48752	Sterimol/L: 12.531

Surface and Volume Properties
Accessible surface: 394.056	Positive charged surface: 236.536	Negative charged surface: 157.521	Volume: 176.25
Hydrophobic surface: 333.314	Hydrophilic surface: 60.742

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

MMs02303321
NCID-ZINC01667155