MMsINC Database Search


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MMsINC code: MMs02510061

Type: Neutral
Formula: C₆H₆N₄O₂

SMILES:

O(C)C=1NC(=O)c2nc[nH]c2N=1

InChI:

InChI=1/C6H6N4O2/c1-12-6-9-4-3(5(11)10-6)7-2-8-4/h2H,1H3,(H2,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2413 kcal/mol

Physical Properties
Molecular Weight: 166.14 g/mol	logS: -1.33667	SlogP: -0.213	Reactive groups: 0

Topological Properties
Globularity: 0.0163003	Sterimol/B1: 2.3724	Sterimol/B2: 2.37752	Sterimol/B3: 2.93245
Sterimol/B4: 5.55223	Sterimol/L: 11.1605

Surface and Volume Properties
Accessible surface: 328.537	Positive charged surface: 244.309	Negative charged surface: 84.2275	Volume: 139.5
Hydrophobic surface: 174.405	Hydrophilic surface: 154.132

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.