MMsINC Database Search


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MMsINC code: MMs02043474

Type: Neutral
Formula: C₁₃H₁₈N₆O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1)\N=C\N(C)C

InChI:

InChI=1/C13H18N6O4/c1-18(2)5-15-13-16-11-10(12(22)17-13)14-6-19(11)9-3-7(21)8(4-20)23-9/h5-9,20-21H,3-4H2,1-2H3,(H,16,17,22)/b15-5+/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3737 kcal/mol

Physical Properties
Molecular Weight: 322.325 g/mol	logS: -1.23635	SlogP: -1.0599	Reactive groups: 0

Topological Properties
Globularity: 0.0422696	Sterimol/B1: 3.13078	Sterimol/B2: 3.411	Sterimol/B3: 4.21131
Sterimol/B4: 6.79513	Sterimol/L: 16.321

Surface and Volume Properties
Accessible surface: 558.37	Positive charged surface: 444.818	Negative charged surface: 113.553	Volume: 283.25
Hydrophobic surface: 319.094	Hydrophilic surface: 239.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.