MMsINC Database Search


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MMsINC code: MMs02214029

Type: Neutral
Formula: C₈H₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nccnc12)C

InChI:

InChI=1/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2573 kcal/mol

Physical Properties
Molecular Weight: 192.178 g/mol	logS: 0.32618	SlogP: 0.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0267857	Sterimol/B1: 2.01879	Sterimol/B2: 2.37389	Sterimol/B3: 2.5131
Sterimol/B4: 7.04175	Sterimol/L: 10.7956

Surface and Volume Properties
Accessible surface: 358.974	Positive charged surface: 289.978	Negative charged surface: 68.9959	Volume: 166
Hydrophobic surface: 246.803	Hydrophilic surface: 112.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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.