MMsINC Database Search


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MMsINC code: MMs02506299

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(CO)(C)C(O)CC1n1c2ncncc2nc1

InChI:

InChI=1/C11H14N4O3/c1-11(4-16)8(17)2-9(18-11)15-6-14-7-3-12-5-13-10(7)15/h3,5-6,8-9,16-17H,2,4H2,1H3/t8-,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3894 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.66206	SlogP: -0.0474	Reactive groups: 0

Topological Properties
Globularity: 0.097659	Sterimol/B1: 2.24772	Sterimol/B2: 3.64122	Sterimol/B3: 4.72145
Sterimol/B4: 4.81852	Sterimol/L: 12.7406

Surface and Volume Properties
Accessible surface: 444.643	Positive charged surface: 348.569	Negative charged surface: 96.0743	Volume: 222.5
Hydrophobic surface: 247.627	Hydrophilic surface: 197.016

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.