MMsINC Database Search


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MMsINC code: MMs00325164

Type: Tautomer
Formula: C₁₂H₁₇N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CCC[NH2+]C1)cccc2

InChI:

InChI=1/C12H15N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0808 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -1.81653	SlogP: 0.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0897107	Sterimol/B1: 3.02868	Sterimol/B2: 3.11986	Sterimol/B3: 3.8915
Sterimol/B4: 4.72531	Sterimol/L: 13.8687

Surface and Volume Properties
Accessible surface: 427.434	Positive charged surface: 337.03	Negative charged surface: 90.404	Volume: 212.375
Hydrophobic surface: 315.923	Hydrophilic surface: 111.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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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Parent related molecule:

MMs00325163
ASINEX-ZINC04315393