MMsINC Database Search


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MMsINC code: MMs02225013

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

O=C(Nc1ccc(N=NN(CC=C)C)cc1)N

InChI:

InChI=1/C11H15N5O/c1-3-8-16(2)15-14-10-6-4-9(5-7-10)13-11(12)17/h3-7H,1,8H2,2H3,(H3,12,13,17)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9637 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -1.87222	SlogP: 2.2937	Reactive groups: 0

Topological Properties
Globularity: 0.031732	Sterimol/B1: 2.17882	Sterimol/B2: 2.49594	Sterimol/B3: 3.5995
Sterimol/B4: 5.52209	Sterimol/L: 16.7519

Surface and Volume Properties
Accessible surface: 488.582	Positive charged surface: 333.346	Negative charged surface: 155.237	Volume: 231.375
Hydrophobic surface: 306.662	Hydrophilic surface: 181.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.