MMsINC Database Search


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MMsINC code: MMs03087568

Type: Neutral
Formula: C₁₀H₁₀N₈O₃

SMILES:

O=C1N(C)C(=O)N(c2[nH]c(nc12)N\N=C(/C(=O)N)\C#N)C

InChI:

InChI=1/C10H10N8O3/c1-17-7-5(8(20)18(2)10(17)21)13-9(14-7)16-15-4(3-11)6(12)19/h1-2H3,(H2,12,19)(H2,13,14,16)/b15-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1229 kcal/mol

Physical Properties
Molecular Weight: 290.243 g/mol	logS: -2.20492	SlogP: -1.17172	Reactive groups: 0

Topological Properties
Globularity: 0.00861009	Sterimol/B1: 1.969	Sterimol/B2: 2.19541	Sterimol/B3: 2.59227
Sterimol/B4: 7.53009	Sterimol/L: 15.0844

Surface and Volume Properties
Accessible surface: 493.179	Positive charged surface: 327.398	Negative charged surface: 165.78	Volume: 237.25
Hydrophobic surface: 169.274	Hydrophilic surface: 323.905

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.