MMsINC Database Search


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MMsINC code: MMs03809541

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1CC(N=[N+]=[N-])(CC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H12N6O3/c10-6-1-2-15(8(17)12-6)7-3-9(4-16,5-18-7)13-14-11/h1-2,7,16H,3-5H2,(H2,10,12,17)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0842 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.84538	SlogP: 0.0807	Reactive groups: 1

Topological Properties
Globularity: 0.0721032	Sterimol/B1: 2.81165	Sterimol/B2: 3.0777	Sterimol/B3: 3.42314
Sterimol/B4: 6.15571	Sterimol/L: 13.9423

Surface and Volume Properties
Accessible surface: 430.297	Positive charged surface: 262.172	Negative charged surface: 168.125	Volume: 213.25
Hydrophobic surface: 182.77	Hydrophilic surface: 247.527

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

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.