MMsINC Database Search


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MMsINC code: MMs03453961

Type: Neutral
Formula: C₉H₁₀N₆

SMILES:

n1ccccc1\N=C/1\N=CN=C(N)C\1N

InChI:

InChI=1/C9H10N6/c10-7-8(11)13-5-14-9(7)15-6-3-1-2-4-12-6/h1-5,7H,10H2,(H2,11,12,13,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2002 kcal/mol

Physical Properties
Molecular Weight: 202.221 g/mol	logS: -1.54149	SlogP: -0.162	Reactive groups: 0

Topological Properties
Globularity: 0.0398147	Sterimol/B1: 2.493	Sterimol/B2: 3.2221	Sterimol/B3: 3.69745
Sterimol/B4: 4.26341	Sterimol/L: 11.6928

Surface and Volume Properties
Accessible surface: 386.353	Positive charged surface: 272.811	Negative charged surface: 113.542	Volume: 185.375
Hydrophobic surface: 190.999	Hydrophilic surface: 195.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.