MMsINC Database Search


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MMsINC code: MMs02231310

Type: Neutral
Formula: C₉H₁₄N₃+

SMILES:

[NH2+]=C(NCCc1ccccc1)N

InChI:

InChI=1/C9H13N3/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.9621 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -1.71606	SlogP: -1.10753	Reactive groups: 0

Topological Properties
Globularity: 0.10808	Sterimol/B1: 2.90883	Sterimol/B2: 3.62018	Sterimol/B3: 3.7264
Sterimol/B4: 3.83646	Sterimol/L: 13.3784

Surface and Volume Properties
Accessible surface: 398.213	Positive charged surface: 282.277	Negative charged surface: 115.936	Volume: 177.625
Hydrophobic surface: 246.471	Hydrophilic surface: 151.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02231311
NCID-ZINC01571114