MMsINC Database Search


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MMsINC code: MMs03325310

Type: Neutral
Formula: C₁₀H₁₃N₉O₂

SMILES:

OC1C(N=[N+]=[N-])C(CC1n1nnc2c1ncnc2N)CO

InChI:

InChI=1/C10H13N9O2/c11-9-7-10(14-3-13-9)19(18-16-7)5-1-4(2-20)6(8(5)21)15-17-12/h3-6,8,20-21H,1-2H2,(H2,11,13,14)/t4-,5+,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7986 kcal/mol

Physical Properties
Molecular Weight: 291.275 g/mol	logS: -0.93815	SlogP: -0.5079	Reactive groups: 1

Topological Properties
Globularity: 0.109543	Sterimol/B1: 2.33589	Sterimol/B2: 4.42779	Sterimol/B3: 5.01651
Sterimol/B4: 5.59059	Sterimol/L: 13.8052

Surface and Volume Properties
Accessible surface: 485.201	Positive charged surface: 318.135	Negative charged surface: 167.067	Volume: 242.375
Hydrophobic surface: 151.474	Hydrophilic surface: 333.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.