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MMsINC code: MMs02222400

Type: Neutral
Formula: C₉H₁₃N₅O

SMILES:

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

InChI:

InChI=1/C9H13N5O/c1-14(2)13-12-8-5-3-7(4-6-8)11-9(10)15/h3-6H,1-2H3,(H3,10,11,15)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7227 kcal/mol

Physical Properties
Molecular Weight: 207.237 g/mol	logS: -1.37599	SlogP: 1.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0134064	Sterimol/B1: 2.33146	Sterimol/B2: 2.51316	Sterimol/B3: 2.71074
Sterimol/B4: 5.15344	Sterimol/L: 15.2765

Surface and Volume Properties
Accessible surface: 440.75	Positive charged surface: 329.075	Negative charged surface: 111.674	Volume: 199.125
Hydrophobic surface: 313.504	Hydrophilic surface: 127.246

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.