MMsINC Database Search


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MMsINC code: MMs03051594

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O(C)c1cc(ccc1)Cc1nc(nc2NCCc12)N

InChI:

InChI=1/C14H16N4O/c1-19-10-4-2-3-9(7-10)8-12-11-5-6-16-13(11)18-14(15)17-12/h2-4,7H,5-6,8H2,1H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1378 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.90818	SlogP: 1.62614	Reactive groups: 0

Topological Properties
Globularity: 0.128818	Sterimol/B1: 2.45133	Sterimol/B2: 3.74135	Sterimol/B3: 4.799
Sterimol/B4: 6.23094	Sterimol/L: 12.6159

Surface and Volume Properties
Accessible surface: 488.067	Positive charged surface: 376.553	Negative charged surface: 111.514	Volume: 248.625
Hydrophobic surface: 315.863	Hydrophilic surface: 172.204

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.