MMsINC Database Search


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MMsINC code: MMs00325482

Type: Neutral
Formula: C₁₂H₁₉N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCC(O)C)C

InChI:

InChI=1/C12H19N5O4/c1-6(18)4-13-11-14-9-8(17(11)5-7(2)19)10(20)15-12(21)16(9)3/h6-7,18-19H,4-5H2,1-3H3,(H,13,14)(H,15,20,21)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.8025 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -1.44186	SlogP: -0.3774	Reactive groups: 0

Topological Properties
Globularity: 0.0643292	Sterimol/B1: 2.82665	Sterimol/B2: 3.42538	Sterimol/B3: 3.70202
Sterimol/B4: 8.32456	Sterimol/L: 14.1041

Surface and Volume Properties
Accessible surface: 526.428	Positive charged surface: 402.838	Negative charged surface: 123.59	Volume: 268.125
Hydrophobic surface: 267.645	Hydrophilic surface: 258.783

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.