MMsINC Database Search


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MMsINC code: MMs03538554

Type: Neutral
Formula: C₇H₁₀N₄O

SMILES:

Oc1cc(\N=C(/NN)\N)ccc1

InChI:

InChI=1/C7H10N4O/c8-7(11-9)10-5-2-1-3-6(12)4-5/h1-4,12H,9H2,(H3,8,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8389 kcal/mol

Physical Properties
Molecular Weight: 166.184 g/mol	logS: -1.35292	SlogP: -0.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0979253	Sterimol/B1: 2.32621	Sterimol/B2: 2.49701	Sterimol/B3: 3.5636
Sterimol/B4: 5.10414	Sterimol/L: 10.7973

Surface and Volume Properties
Accessible surface: 365.462	Positive charged surface: 241.503	Negative charged surface: 123.96	Volume: 155.125
Hydrophobic surface: 156.11	Hydrophilic surface: 209.352

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.