MMsINC Database Search


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MMsINC code: MMs02057998

Type: Neutral
Formula: C₁₉H₁₆N₆O₃

SMILES:

O(CC)c1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cccnc2)cc1

InChI:

InChI=1/C19H16N6O3/c1-2-28-13-7-5-12(6-8-13)25-18-15(23-19(25)27)14(16(20)26)22-17(24-18)11-4-3-9-21-10-11/h3-10H,2H2,1H3,(H2,20,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9952 kcal/mol

Physical Properties
Molecular Weight: 376.376 g/mol	logS: -4.74869	SlogP: 2.7198	Reactive groups: 0

Topological Properties
Globularity: 0.00438022	Sterimol/B1: 2.37459	Sterimol/B2: 2.3759	Sterimol/B3: 5.98907
Sterimol/B4: 7.39548	Sterimol/L: 17.0045

Surface and Volume Properties
Accessible surface: 615.928	Positive charged surface: 396.851	Negative charged surface: 213.122	Volume: 335
Hydrophobic surface: 370.978	Hydrophilic surface: 244.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.