MMsINC Database Search


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MMsINC code: MMs02182778

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C1N(c2c(cccc2)C(NN)=C1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9346 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.84604	SlogP: 0.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0154225	Sterimol/B1: 2.12741	Sterimol/B2: 2.50705	Sterimol/B3: 3.06688
Sterimol/B4: 7.36034	Sterimol/L: 10.59

Surface and Volume Properties
Accessible surface: 370.563	Positive charged surface: 240.39	Negative charged surface: 130.173	Volume: 178.375
Hydrophobic surface: 244.727	Hydrophilic surface: 125.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.