MMsINC Database Search


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MMsINC code: MMs02819900

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1c(ncnc1N)N

InChI:

InChI=1/C18H17N5O2/c19-16-15(17(20)22-11-21-16)23-18(24)13-7-4-8-14(9-13)25-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,23,24)(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2962 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -4.14029	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0790035	Sterimol/B1: 2.09927	Sterimol/B2: 3.95554	Sterimol/B3: 4.62658
Sterimol/B4: 6.6501	Sterimol/L: 18.939

Surface and Volume Properties
Accessible surface: 602.192	Positive charged surface: 375.275	Negative charged surface: 226.916	Volume: 313.375
Hydrophobic surface: 368.927	Hydrophilic surface: 233.265

Pharmacophoric Properties
Hydrogen bond donors: 3	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.