MMsINC Database Search


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MMsINC code: MMs00602751

Type: Neutral
Formula: C₈H₁₀N₄O₂

SMILES:

O=C(Nc1ccccc1)NNC(=O)N

InChI:

InChI=1/C8H10N4O2/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4272 kcal/mol

Physical Properties
Molecular Weight: 194.194 g/mol	logS: -1.65989	SlogP: 0.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0150948	Sterimol/B1: 2.41488	Sterimol/B2: 2.60988	Sterimol/B3: 3.52592
Sterimol/B4: 3.81766	Sterimol/L: 13.8001

Surface and Volume Properties
Accessible surface: 385.721	Positive charged surface: 222.583	Negative charged surface: 163.138	Volume: 172.875
Hydrophobic surface: 186.45	Hydrophilic surface: 199.271

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.