MMsINC Database Search


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MMsINC code: MMs02290708

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O1Cc2c(nc(nc2)NN)-c2c1cccc2

InChI:

InChI=1/C11H10N4O/c12-15-11-13-5-7-6-16-9-4-2-1-3-8(9)10(7)14-11/h1-5H,6,12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9469 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -3.15825	SlogP: 1.588	Reactive groups: 0

Topological Properties
Globularity: 0.014084	Sterimol/B1: 2.5023	Sterimol/B2: 2.50605	Sterimol/B3: 2.56473
Sterimol/B4: 6.84551	Sterimol/L: 13.2236

Surface and Volume Properties
Accessible surface: 409.896	Positive charged surface: 278.91	Negative charged surface: 126.264	Volume: 195.25
Hydrophobic surface: 251.635	Hydrophilic surface: 158.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.