MMsINC Database Search


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MMsINC code: MMs01977081

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C9H9N3O/c1-6(13)10-9-11-7-4-2-3-5-8(7)12-9/h2-5H,1H3,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.004 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -2.61577	SlogP: 1.5213	Reactive groups: 0

Topological Properties
Globularity: 0.00737892	Sterimol/B1: 2.37503	Sterimol/B2: 2.37508	Sterimol/B3: 3.86895
Sterimol/B4: 3.99666	Sterimol/L: 12.7346

Surface and Volume Properties
Accessible surface: 365.928	Positive charged surface: 215.784	Negative charged surface: 150.144	Volume: 168.25
Hydrophobic surface: 258	Hydrophilic surface: 107.928

Pharmacophoric Properties
Hydrogen bond donors: 3	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.