MMsINC Database Search


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MMsINC code: MMs02819857

Type: Neutral
Formula: C₁₁H₉N₅O₂

SMILES:

Oc1ccc(-n2c3N=C(NC(=O)c3nc2)N)cc1

InChI:

InChI=1/C11H9N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)6-1-3-7(17)4-2-6/h1-5,17H,(H3,12,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8065 kcal/mol

Physical Properties
Molecular Weight: 243.226 g/mol	logS: -2.56298	SlogP: 0.2675	Reactive groups: 0

Topological Properties
Globularity: 0.0487801	Sterimol/B1: 2.23193	Sterimol/B2: 3.62227	Sterimol/B3: 3.68243
Sterimol/B4: 5.42085	Sterimol/L: 13.0885

Surface and Volume Properties
Accessible surface: 435.039	Positive charged surface: 269.684	Negative charged surface: 165.356	Volume: 208
Hydrophobic surface: 203.637	Hydrophilic surface: 231.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.