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MMsINC code: MMs03779847

Type: Neutral
Formula: C₁₁H₁₆N₆O₃

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=NC1=O)NC

InChI:

InChI=1/C11H16N6O3/c1-6-4-17(11(19)14-10(6)13-2)9-3-7(15-16-12)8(5-18)20-9/h4,7-9,18H,3,5H2,1-2H3,(H,13,14,19)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9333 kcal/mol

Physical Properties
Molecular Weight: 280.288 g/mol	logS: -0.75634	SlogP: 0.7299	Reactive groups: 1

Topological Properties
Globularity: 0.152866	Sterimol/B1: 2.52902	Sterimol/B2: 3.41077	Sterimol/B3: 6.18938
Sterimol/B4: 6.42328	Sterimol/L: 13.211

Surface and Volume Properties
Accessible surface: 501.418	Positive charged surface: 331.621	Negative charged surface: 169.798	Volume: 247.375
Hydrophobic surface: 299.209	Hydrophilic surface: 202.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.