MMsINC Database Search


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MMsINC code: MMs02504857

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

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

InChI:

InChI=1/C10H14N6O3/c1-5-3-16(10(18)13-9(5)11)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,17H,2,4H2,1H3,(H2,11,13,18)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2335 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.86233	SlogP: 0.4692	Reactive groups: 1

Topological Properties
Globularity: 0.0892664	Sterimol/B1: 3.15461	Sterimol/B2: 3.34959	Sterimol/B3: 3.90565
Sterimol/B4: 6.59161	Sterimol/L: 13.2686

Surface and Volume Properties
Accessible surface: 461.882	Positive charged surface: 278.725	Negative charged surface: 183.157	Volume: 228.5
Hydrophobic surface: 195.507	Hydrophilic surface: 266.375

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.