MMsINC Database Search


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MMsINC code: MMs02296120

Type: Neutral
Formula: C₁₀H₉N₆+

SMILES:

[n+]1(ccccc1)-c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C10H9N6/c11-10-14-8-7(12-6-13-8)9(15-10)16-4-2-1-3-5-16/h1-6H,(H3,11,12,13,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3654 kcal/mol

Physical Properties
Molecular Weight: 213.224 g/mol	logS: -2.54116	SlogP: 0.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0353179	Sterimol/B1: 2.64358	Sterimol/B2: 2.65144	Sterimol/B3: 5.03734
Sterimol/B4: 5.24731	Sterimol/L: 11.6816

Surface and Volume Properties
Accessible surface: 405.145	Positive charged surface: 309.338	Negative charged surface: 95.8065	Volume: 191.5
Hydrophobic surface: 224.149	Hydrophilic surface: 180.996

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