MMsINC Database Search


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MMsINC code: MMs00044703

Type: Neutral
Formula: C₁₁H₁₁N₇

SMILES:

[nH]1nc(N)c2c1nc(nc2-c1ccccc1)NN

InChI:

InChI=1/C11H11N7/c12-9-7-8(6-4-2-1-3-5-6)14-11(16-13)15-10(7)18-17-9/h1-5H,13H2,(H4,12,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2119 kcal/mol

Physical Properties
Molecular Weight: 241.258 g/mol	logS: -4.06483	SlogP: 0.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0455004	Sterimol/B1: 2.82348	Sterimol/B2: 2.84594	Sterimol/B3: 3.07473
Sterimol/B4: 6.65402	Sterimol/L: 13.1592

Surface and Volume Properties
Accessible surface: 442.856	Positive charged surface: 291.991	Negative charged surface: 142.643	Volume: 215.5
Hydrophobic surface: 194.426	Hydrophilic surface: 248.43

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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.