MMsINC Database Search


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MMsINC code: MMs03782721

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(CO)C(CC1n1c2ncncc2nc1)CO

InChI:

InChI=1/C11H14N4O3/c16-3-7-1-10(18-9(7)4-17)15-6-14-8-2-12-5-13-11(8)15/h2,5-7,9-10,16-17H,1,3-4H2/t7-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9974 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.41118	SlogP: -0.1899	Reactive groups: 0

Topological Properties
Globularity: 0.132406	Sterimol/B1: 2.29073	Sterimol/B2: 3.8201	Sterimol/B3: 4.59929
Sterimol/B4: 5.42973	Sterimol/L: 12.5169

Surface and Volume Properties
Accessible surface: 450.914	Positive charged surface: 357.355	Negative charged surface: 93.5588	Volume: 223.25
Hydrophobic surface: 246.986	Hydrophilic surface: 203.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.