MMsINC Database Search


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MMsINC code: MMs03454245

Type: Neutral
Formula: C₁₁H₁₄N₈O

SMILES:

OCC1CC(N=[N+]=[N-])C(n2c3ncnc(N)c3nc2)C1

InChI:

InChI=1/C11H14N8O/c12-10-9-11(15-4-14-10)19(5-16-9)8-2-6(3-20)1-7(8)17-18-13/h4-8,20H,1-3H2,(H2,12,14,15)/t6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9635 kcal/mol

Physical Properties
Molecular Weight: 274.288 g/mol	logS: -1.99038	SlogP: 1.1263	Reactive groups: 1

Topological Properties
Globularity: 0.126541	Sterimol/B1: 2.4262	Sterimol/B2: 4.44099	Sterimol/B3: 5.37363
Sterimol/B4: 5.55566	Sterimol/L: 14.7308

Surface and Volume Properties
Accessible surface: 491.667	Positive charged surface: 339.201	Negative charged surface: 152.466	Volume: 240.125
Hydrophobic surface: 196.498	Hydrophilic surface: 295.169

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.