MMsINC Database Search


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MMsINC code: MMs00019678

Type: Neutral
Formula: C₁₂H₁₁N₇

SMILES:

n1c(N)c2nc(-c3ccccc3)c(nc2nc1N)N

InChI:

InChI=1/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7807 kcal/mol

Physical Properties
Molecular Weight: 253.269 g/mol	logS: -3.60608	SlogP: 0.8334	Reactive groups: 0

Topological Properties
Globularity: 0.0280983	Sterimol/B1: 2.76403	Sterimol/B2: 2.84649	Sterimol/B3: 3.94124
Sterimol/B4: 5.54205	Sterimol/L: 14.8014

Surface and Volume Properties
Accessible surface: 459.28	Positive charged surface: 304.282	Negative charged surface: 152.28	Volume: 226.875
Hydrophobic surface: 178.022	Hydrophilic surface: 281.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.