MMsINC Database Search


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MMsINC code: MMs02886779

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(OC)=O)NN)C

InChI:

InChI=1/C9H12N6O4/c1-14-6-5(7(17)12-9(14)18)15(3-4(16)19-2)8(11-6)13-10/h3,10H2,1-2H3,(H,11,13)(H,12,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.29832 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -1.50504	SlogP: -1.0923	Reactive groups: 1

Topological Properties
Globularity: 0.0918613	Sterimol/B1: 2.57339	Sterimol/B2: 4.03129	Sterimol/B3: 5.20983
Sterimol/B4: 5.41796	Sterimol/L: 13.6328

Surface and Volume Properties
Accessible surface: 463.864	Positive charged surface: 349.673	Negative charged surface: 114.191	Volume: 222.5
Hydrophobic surface: 202.349	Hydrophilic surface: 261.515

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

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.