MMsINC Database Search


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MMsINC code: MMs02432046

Type: Neutral
Formula: C₁₀H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)NCC\N=C/N(C)C

InChI:

InChI=1/C10H15N5O2/c1-14(2)8-11-5-6-12-10-4-3-9(7-13-10)15(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,12,13)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10484e+08 kcal/mol

Physical Properties
Molecular Weight: 237.263 g/mol	logS: -1.08232	SlogP: 0.9916	Reactive groups: 0

Topological Properties
Globularity: 0.0409992	Sterimol/B1: 2.29018	Sterimol/B2: 2.81385	Sterimol/B3: 4.44388
Sterimol/B4: 4.72321	Sterimol/L: 16.9818

Surface and Volume Properties
Accessible surface: 488.657	Positive charged surface: 362.322	Negative charged surface: 126.334	Volume: 225.875
Hydrophobic surface: 339.984	Hydrophilic surface: 148.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.