MMsINC Database Search


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MMsINC code: MMs02379908

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(c2nc1)C

InChI:

InChI=1/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7083 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.64824	SlogP: -0.12908	Reactive groups: 0

Topological Properties
Globularity: 0.0632066	Sterimol/B1: 2.72653	Sterimol/B2: 2.75034	Sterimol/B3: 3.47755
Sterimol/B4: 5.45413	Sterimol/L: 13.985

Surface and Volume Properties
Accessible surface: 466.559	Positive charged surface: 358.859	Negative charged surface: 107.7	Volume: 223
Hydrophobic surface: 279.255	Hydrophilic surface: 187.304

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.