MMsINC Database Search


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MMsINC code: MMs00043560

Type: Neutral
Formula: C₁₀H₁₄N₄+2

SMILES:

[nH+]1cccc(C#N)c1N1CC[NH2+]CC1

InChI:

InChI=1/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.732 kcal/mol

Physical Properties
Molecular Weight: 190.25 g/mol	logS: -0.58334	SlogP: -1.24422	Reactive groups: 0

Topological Properties
Globularity: 0.125758	Sterimol/B1: 3.27479	Sterimol/B2: 3.60435	Sterimol/B3: 3.66555
Sterimol/B4: 5.12236	Sterimol/L: 11.6787

Surface and Volume Properties
Accessible surface: 390.736	Positive charged surface: 317.472	Negative charged surface: 73.2635	Volume: 197.625
Hydrophobic surface: 226.108	Hydrophilic surface: 164.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00043562
APOLLO-ZINC00148271