MMsINC Database Search


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MMsINC code: MMs00478285

Type: Neutral
Formula: C₁₀H₇N₃O

SMILES:

Oc1c2c(nc(N)c1C#N)cccc2

InChI:

InChI=1/C10H7N3O/c11-5-7-9(14)6-3-1-2-4-8(6)13-10(7)12/h1-4H,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9648 kcal/mol

Physical Properties
Molecular Weight: 185.186 g/mol	logS: -1.99454	SlogP: 1.39428	Reactive groups: 0

Topological Properties
Globularity: 0.00486101	Sterimol/B1: 2.14757	Sterimol/B2: 2.18742	Sterimol/B3: 3.83801
Sterimol/B4: 4.65256	Sterimol/L: 11.4561

Surface and Volume Properties
Accessible surface: 365.48	Positive charged surface: 202.003	Negative charged surface: 157.941	Volume: 168.5
Hydrophobic surface: 171.75	Hydrophilic surface: 193.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.