MMsINC Database Search


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MMsINC code: MMs02444323

Type: Neutral
Formula: C₁₄H₁₇N₅O₄

SMILES:

O1C(C2C(OC(=O)C2)C1n1c2ncnc(N(C)C)c2nc1)CO

InChI:

InChI=1/C14H17N5O4/c1-18(2)12-10-13(16-5-15-12)19(6-17-10)14-11-7(3-9(21)23-11)8(4-20)22-14/h5-8,11,14,20H,3-4H2,1-2H3/t7-,8-,11+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.667 kcal/mol

Physical Properties
Molecular Weight: 319.321 g/mol	logS: -2.08955	SlogP: -0.1908	Reactive groups: 0

Topological Properties
Globularity: 0.116199	Sterimol/B1: 3.70831	Sterimol/B2: 4.03352	Sterimol/B3: 4.21862
Sterimol/B4: 5.45135	Sterimol/L: 14.3789

Surface and Volume Properties
Accessible surface: 523.885	Positive charged surface: 413.525	Negative charged surface: 110.36	Volume: 280
Hydrophobic surface: 315.215	Hydrophilic surface: 208.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.