MMsINC Database Search


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MMsINC code: MMs02399428

Type: Neutral
Formula: C₈H₉N₅O₂

SMILES:

OC(=O)C(Nc1ncnc2[nH]cnc12)C

InChI:

InChI=1/C8H9N5O2/c1-4(8(14)15)13-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,14,15)(H2,9,10,11,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0232 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: -1.90271	SlogP: 0.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0712036	Sterimol/B1: 2.23754	Sterimol/B2: 3.80688	Sterimol/B3: 4.05886
Sterimol/B4: 4.73865	Sterimol/L: 12.41

Surface and Volume Properties
Accessible surface: 391.013	Positive charged surface: 290.7	Negative charged surface: 100.314	Volume: 180.125
Hydrophobic surface: 157.441	Hydrophilic surface: 233.572

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02399429
NCID-ZINC04743188