MMsINC Database Search


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MMsINC code: MMs03217105

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(n2c3ncnc(N)c3cc2)C(O)CC1CO

InChI:

InChI=1/C11H14N4O3/c12-9-7-1-2-15(10(7)14-5-13-9)11-8(17)3-6(4-16)18-11/h1-2,5-6,8,11,16-17H,3-4H2,(H2,12,13,14)/t6-,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.87 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.70975	SlogP: -0.2503	Reactive groups: 0

Topological Properties
Globularity: 0.0684561	Sterimol/B1: 2.43803	Sterimol/B2: 2.91275	Sterimol/B3: 3.53608
Sterimol/B4: 6.36831	Sterimol/L: 13.7026

Surface and Volume Properties
Accessible surface: 453.664	Positive charged surface: 331.135	Negative charged surface: 117.517	Volume: 225.125
Hydrophobic surface: 204.715	Hydrophilic surface: 248.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.