MMsINC Database Search


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MMsINC code: MMs01837121

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.68875 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -2.03267	SlogP: 0.7184	Reactive groups: 0

Topological Properties
Globularity: 0.0109174	Sterimol/B1: 2.10123	Sterimol/B2: 2.513	Sterimol/B3: 3.19119
Sterimol/B4: 4.99853	Sterimol/L: 10.8254

Surface and Volume Properties
Accessible surface: 354.784	Positive charged surface: 237.029	Negative charged surface: 117.755	Volume: 164.25
Hydrophobic surface: 238.09	Hydrophilic surface: 116.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.