MMsINC Database Search


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MMsINC code: MMs00043184

Type: Neutral
Formula: C₁₀H₁₄N₄+2

SMILES:

[nH+]1cc(ccc1N1CC[NH2+]CC1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1313 kcal/mol

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

Topological Properties
Globularity: 0.0756602	Sterimol/B1: 2.41147	Sterimol/B2: 2.9326	Sterimol/B3: 3.7826
Sterimol/B4: 4.78088	Sterimol/L: 13.5501

Surface and Volume Properties
Accessible surface: 405.724	Positive charged surface: 325.767	Negative charged surface: 79.9576	Volume: 196.375
Hydrophobic surface: 217.048	Hydrophilic surface: 188.676

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

MMs00043186
APOLLO-ZINC00127156