MMsINC Database Search


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MMsINC code: MMs02154449

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NCC(OC(=O)C)C)C

InChI:

InChI=1/C12H17N5O4/c1-6(21-7(2)18)5-13-11-14-8-9(15-11)16(3)12(20)17(4)10(8)19/h6H,5H2,1-4H3,(H2,13,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4321 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.93526	SlogP: 0.415	Reactive groups: 0

Topological Properties
Globularity: 0.0378753	Sterimol/B1: 2.18622	Sterimol/B2: 2.7441	Sterimol/B3: 3.998
Sterimol/B4: 6.83638	Sterimol/L: 16.0267

Surface and Volume Properties
Accessible surface: 537.127	Positive charged surface: 388.079	Negative charged surface: 149.047	Volume: 265.875
Hydrophobic surface: 329.701	Hydrophilic surface: 207.426

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.