MMsINC Database Search


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MMsINC code: MMs03189419

Type: Neutral
Formula: C₉H₁₁N₅

SMILES:

[nH]1ncc2cc(N=NN(C)C)ccc12

InChI:

InChI=1/C9H11N5/c1-14(2)13-11-8-3-4-9-7(5-8)6-10-12-9/h3-6H,1-2H3,(H,10,12)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0703 kcal/mol

Physical Properties
Molecular Weight: 189.222 g/mol	logS: -1.50941	SlogP: 2.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0113248	Sterimol/B1: 2.37529	Sterimol/B2: 2.51504	Sterimol/B3: 2.62051
Sterimol/B4: 5.53302	Sterimol/L: 13.5119

Surface and Volume Properties
Accessible surface: 416.081	Positive charged surface: 306.537	Negative charged surface: 103.701	Volume: 186.375
Hydrophobic surface: 352.12	Hydrophilic surface: 63.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.