MMsINC Database Search


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MMsINC code: MMs02364310

Type: Neutral
Formula: C₉H₁₄N₃+

SMILES:

[n+]1(ccccc1\C=N\N(C)C)C

InChI:

InChI=1/C9H14N3/c1-11(2)10-8-9-6-4-5-7-12(9)3/h4-8H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3461 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -0.02303	SlogP: 0.7658	Reactive groups: 0

Topological Properties
Globularity: 0.0228779	Sterimol/B1: 2.04758	Sterimol/B2: 2.37913	Sterimol/B3: 2.51307
Sterimol/B4: 6.62085	Sterimol/L: 12.0162

Surface and Volume Properties
Accessible surface: 394.764	Positive charged surface: 333.769	Negative charged surface: 60.9958	Volume: 180.875
Hydrophobic surface: 329.637	Hydrophilic surface: 65.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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.