MMsINC Database Search


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MMsINC code: MMs02316927

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C(N)c1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C10H9N3O/c1-6-7-4-2-3-5-8(7)13-10(12-6)9(11)14/h2-5H,1H3,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1691 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -2.53175	SlogP: 1.03712	Reactive groups: 0

Topological Properties
Globularity: 0.0111835	Sterimol/B1: 2.09854	Sterimol/B2: 2.22512	Sterimol/B3: 2.51209
Sterimol/B4: 7.39649	Sterimol/L: 11.742

Surface and Volume Properties
Accessible surface: 376.686	Positive charged surface: 221.682	Negative charged surface: 149.694	Volume: 173.875
Hydrophobic surface: 233.076	Hydrophilic surface: 143.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.