MMsINC Database Search


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MMsINC code: MMs02221805

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n1cncc(-c2ccccc2N)c1N

InChI:

InChI=1/C10H10N4/c11-9-4-2-1-3-7(9)8-5-13-6-14-10(8)12/h1-6H,11H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2048 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -2.46714	SlogP: 1.308	Reactive groups: 0

Topological Properties
Globularity: 0.1538	Sterimol/B1: 2.40605	Sterimol/B2: 2.91625	Sterimol/B3: 3.52963
Sterimol/B4: 5.34229	Sterimol/L: 12.0582

Surface and Volume Properties
Accessible surface: 374.54	Positive charged surface: 256.655	Negative charged surface: 116.225	Volume: 180.25
Hydrophobic surface: 213.027	Hydrophilic surface: 161.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.