MMsINC Database Search


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MMsINC code: MMs03469969

Type: Neutral
Formula: C₉H₁₀N₄O

SMILES:

OCc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C9H10N4O/c10-8-6-3-5(4-14)1-2-7(6)12-9(11)13-8/h1-3,14H,4H2,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.55753 kcal/mol

Physical Properties
Molecular Weight: 190.206 g/mol	logS: -2.2602	SlogP: 0.5529	Reactive groups: 0

Topological Properties
Globularity: 0.0211412	Sterimol/B1: 2.12999	Sterimol/B2: 2.90403	Sterimol/B3: 2.99977
Sterimol/B4: 6.26293	Sterimol/L: 12.4399

Surface and Volume Properties
Accessible surface: 377.454	Positive charged surface: 259.225	Negative charged surface: 112.693	Volume: 171.875
Hydrophobic surface: 133.611	Hydrophilic surface: 243.843

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