MMsINC Database Search


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MMsINC code: MMs03787752

Type: Neutral
Formula: C₇H₉N₅

SMILES:

n1ccc(cc1)\C=N/N=C(N)N

InChI:

InChI=1/C7H9N5/c8-7(9)12-11-5-6-1-3-10-4-2-6/h1-5H,(H4,8,9,12)/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5122 kcal/mol

Physical Properties
Molecular Weight: 163.184 g/mol	logS: -0.66008	SlogP: -0.3111	Reactive groups: 0

Topological Properties
Globularity: 0.00601041	Sterimol/B1: 2.097	Sterimol/B2: 2.48512	Sterimol/B3: 3.50134
Sterimol/B4: 4.93612	Sterimol/L: 11.9159

Surface and Volume Properties
Accessible surface: 359.261	Positive charged surface: 280.573	Negative charged surface: 78.6881	Volume: 155.125
Hydrophobic surface: 169.475	Hydrophilic surface: 189.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.