MMsINC Database Search


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MMsINC code: MMs00189468

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C(NN)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C10H11N3O/c1-6-2-3-8-7(4-6)5-9(12-8)10(14)13-11/h2-5,12H,11H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6716 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -2.53367	SlogP: 1.07982	Reactive groups: 0

Topological Properties
Globularity: 0.00759421	Sterimol/B1: 2.19118	Sterimol/B2: 2.51624	Sterimol/B3: 3.38248
Sterimol/B4: 4.74032	Sterimol/L: 13.7936

Surface and Volume Properties
Accessible surface: 398.119	Positive charged surface: 228.893	Negative charged surface: 163.597	Volume: 181
Hydrophobic surface: 241.687	Hydrophilic surface: 156.432

Pharmacophoric Properties
Hydrogen bond donors: 3	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.