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MMsINC code: MMs02222587

Type: Ionized
Formula: C₉H₁₈N₇O+

SMILES:

O=C(N)c1nc[nH]c1N=NN(CC[NH+](C)C)C

InChI:

InChI=1/C9H17N7O/c1-15(2)4-5-16(3)14-13-9-7(8(10)17)11-6-12-9/h6H,4-5H2,1-3H3,(H2,10,17)(H,11,12)/p+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4092 kcal/mol

Physical Properties
Molecular Weight: 240.291 g/mol	logS: -0.42071	SlogP: -1.4164	Reactive groups: 0

Topological Properties
Globularity: 0.0829833	Sterimol/B1: 3.24532	Sterimol/B2: 3.29487	Sterimol/B3: 4.00411
Sterimol/B4: 5.52191	Sterimol/L: 15.0165

Surface and Volume Properties
Accessible surface: 495.444	Positive charged surface: 425.671	Negative charged surface: 69.7731	Volume: 236.5
Hydrophobic surface: 299.358	Hydrophilic surface: 196.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02222586
NCID-ZINC01560089