MMsINC Database Search


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MMsINC code: MMs00023663

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1NC(=Nc2c1cc(cc2)C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.43576 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -2.61258	SlogP: 0.68462	Reactive groups: 0

Topological Properties
Globularity: 0.00949046	Sterimol/B1: 2.10324	Sterimol/B2: 2.51223	Sterimol/B3: 4.14503
Sterimol/B4: 4.66195	Sterimol/L: 11.772

Surface and Volume Properties
Accessible surface: 359.512	Positive charged surface: 226.283	Negative charged surface: 133.229	Volume: 161.875
Hydrophobic surface: 198.073	Hydrophilic surface: 161.439

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.