MMsINC Database Search


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MMsINC code: MMs02279209

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

[nH]1nc2nc(cnc2c1N)-c1ccccc1

InChI:

InChI=1/C11H9N5/c12-10-9-11(16-15-10)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8849 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -2.7845	SlogP: 1.6021	Reactive groups: 0

Topological Properties
Globularity: 1.81733e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.76809
Sterimol/B4: 3.82568	Sterimol/L: 14.1301

Surface and Volume Properties
Accessible surface: 410.973	Positive charged surface: 241.196	Negative charged surface: 164.241	Volume: 196.75
Hydrophobic surface: 234.239	Hydrophilic surface: 176.734

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.