MMsINC Database Search


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MMsINC code: MMs02635218

Type: Neutral
Formula: C₁₀H₁₀N₄O

SMILES:

O=C1NC(=NN=C1C)Nc1ccccc1

InChI:

InChI=1/C10H10N4O/c1-7-9(15)12-10(14-13-7)11-8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2915 kcal/mol

Physical Properties
Molecular Weight: 202.217 g/mol	logS: -2.60451	SlogP: 0.9602	Reactive groups: 0

Topological Properties
Globularity: 0.0295557	Sterimol/B1: 2.51732	Sterimol/B2: 2.97014	Sterimol/B3: 3.03981
Sterimol/B4: 4.86978	Sterimol/L: 12.9926

Surface and Volume Properties
Accessible surface: 402.723	Positive charged surface: 236.526	Negative charged surface: 166.197	Volume: 187.875
Hydrophobic surface: 268.379	Hydrophilic surface: 134.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.