MMsINC Database Search


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MMsINC code: MMs03405617

Type: Neutral
Formula: C₉H₁₄N₅+

SMILES:

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

InChI:

InChI=1/C9H14N5/c1-8(12-13-9(10)11)7-14-5-3-2-4-6-14/h2-6H,7H2,1H3,(H4,10,11,13)/q+1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3992 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -0.8623	SlogP: -0.1102	Reactive groups: 0

Topological Properties
Globularity: 0.0914994	Sterimol/B1: 2.36162	Sterimol/B2: 2.4955	Sterimol/B3: 3.92107
Sterimol/B4: 6.95974	Sterimol/L: 12.5211

Surface and Volume Properties
Accessible surface: 421.934	Positive charged surface: 313.249	Negative charged surface: 108.684	Volume: 195.75
Hydrophobic surface: 236.729	Hydrophilic surface: 185.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.