MMsINC Database Search


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MMsINC code: MMs00504118

Type: Neutral
Formula: C₁₀H₉N₅O

SMILES:

o1nc(-c2[nH]c3c(n2)cc(cc3)C)c(n1)N

InChI:

InChI=1/C10H9N5O/c1-5-2-3-6-7(4-5)13-10(12-6)8-9(11)15-16-14-8/h2-4H,1H3,(H2,11,15)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5522 kcal/mol

Physical Properties
Molecular Weight: 215.216 g/mol	logS: -3.60427	SlogP: 1.50352	Reactive groups: 0

Topological Properties
Globularity: 0.00610927	Sterimol/B1: 2.10292	Sterimol/B2: 2.51214	Sterimol/B3: 2.76919
Sterimol/B4: 5.51055	Sterimol/L: 13.5166

Surface and Volume Properties
Accessible surface: 410.606	Positive charged surface: 249.767	Negative charged surface: 160.838	Volume: 188.75
Hydrophobic surface: 217.002	Hydrophilic surface: 193.604

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.