MMsINC Database Search


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MMsINC code: MMs00056909

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O=C1NCC(=O)Nc2nc[nH]c12

InChI:

InChI=1/C6H6N4O2/c11-3-1-7-6(12)4-5(10-3)9-2-8-4/h2H,1H2,(H,7,12)(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6928 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -0.95034	SlogP: -0.9084	Reactive groups: 0

Topological Properties
Globularity: 0.108013	Sterimol/B1: 2.78828	Sterimol/B2: 3.12518	Sterimol/B3: 3.2129
Sterimol/B4: 4.75411	Sterimol/L: 9.7087

Surface and Volume Properties
Accessible surface: 314.617	Positive charged surface: 216.15	Negative charged surface: 98.467	Volume: 133.625
Hydrophobic surface: 94.1283	Hydrophilic surface: 220.4887

Pharmacophoric Properties
Hydrogen bond donors: 4	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.