MMsINC Database Search


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MMsINC code: MMs03204939

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

O=C1N=C(NC(N)=C1NCc1ccccc1)N

InChI:

InChI=1/C11H13N5O/c12-9-8(10(17)16-11(13)15-9)14-6-7-4-2-1-3-5-7/h1-5,14H,6H2,(H5,12,13,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8755 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -2.26032	SlogP: -0.3851	Reactive groups: 0

Topological Properties
Globularity: 0.070786	Sterimol/B1: 3.61708	Sterimol/B2: 3.61981	Sterimol/B3: 4.05923
Sterimol/B4: 4.38843	Sterimol/L: 14.8509

Surface and Volume Properties
Accessible surface: 447.953	Positive charged surface: 294.747	Negative charged surface: 153.206	Volume: 216.125
Hydrophobic surface: 219.062	Hydrophilic surface: 228.891

Pharmacophoric Properties
Hydrogen bond donors: 4	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.