MMsINC Database Search


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MMsINC code: MMs02439464

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

Oc1ccc(nc1)\C=N/NC(=O)N

InChI:

InChI=1/C7H8N4O2/c8-7(13)11-10-3-5-1-2-6(12)4-9-5/h1-4,12H,(H3,8,11,13)/b10-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7731 kcal/mol

Physical Properties
Molecular Weight: 180.167 g/mol	logS: -0.25029	SlogP: -0.2106	Reactive groups: 0

Topological Properties
Globularity: 0.00880074	Sterimol/B1: 2.097	Sterimol/B2: 2.27376	Sterimol/B3: 3.56652
Sterimol/B4: 4.48148	Sterimol/L: 12.0612

Surface and Volume Properties
Accessible surface: 367.494	Positive charged surface: 251.046	Negative charged surface: 116.449	Volume: 157
Hydrophobic surface: 145.912	Hydrophilic surface: 221.582

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.