MMsINC Database Search


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MMsINC code: MMs00564020

Type: Neutral
Formula: C₁₁H₁₆N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)NCCO)C

InChI:

InChI=1/C11H16N6O4/c1-15-8-7(9(20)16(2)11(15)21)17(5-6(12)19)10(14-8)13-3-4-18/h18H,3-5H2,1-2H3,(H2,12,19)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.96858 kcal/mol

Physical Properties
Molecular Weight: 296.287 g/mol	logS: -1.16255	SlogP: -1.3192	Reactive groups: 0

Topological Properties
Globularity: 0.051893	Sterimol/B1: 1.969	Sterimol/B2: 3.04344	Sterimol/B3: 3.11694
Sterimol/B4: 9.2094	Sterimol/L: 14.241

Surface and Volume Properties
Accessible surface: 516.991	Positive charged surface: 414.514	Negative charged surface: 102.476	Volume: 256.625
Hydrophobic surface: 267.184	Hydrophilic surface: 249.807

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.