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MMsINC code: MMs02504861

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.267 kcal/mol

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

Topological Properties
Globularity: 0.132626	Sterimol/B1: 2.3104	Sterimol/B2: 4.95042	Sterimol/B3: 4.9883
Sterimol/B4: 5.35567	Sterimol/L: 12.76

Surface and Volume Properties
Accessible surface: 469.055	Positive charged surface: 283.487	Negative charged surface: 185.568	Volume: 229.75
Hydrophobic surface: 213.023	Hydrophilic surface: 256.032

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.