MMsINC Database Search


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MMsINC code: MMs00548401

Type: Neutral
Formula: C₁₀H₇N₃O

SMILES:

O=C1Nc2c(cccc2)C(N)=C1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.964 kcal/mol

Physical Properties
Molecular Weight: 185.186 g/mol	logS: -2.35906	SlogP: 0.832084	Reactive groups: 0

Topological Properties
Globularity: 1.63276e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09869	Sterimol/B3: 2.92586
Sterimol/B4: 5.48358	Sterimol/L: 12.0489

Surface and Volume Properties
Accessible surface: 355.756	Positive charged surface: 190.994	Negative charged surface: 164.762	Volume: 167.625
Hydrophobic surface: 174.605	Hydrophilic surface: 181.151

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.