MMsINC Database Search


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MMsINC code: MMs01058380

Type: Neutral
Formula: C₁₆H₁₆BrN₅

SMILES:

Brc1cc(ccc1Nc1ncnc2n3CCCCc3nc12)C

InChI:

InChI=1/C16H16BrN5/c1-10-5-6-12(11(17)8-10)20-15-14-16(19-9-18-15)22-7-3-2-4-13(22)21-14/h5-6,8-9H,2-4,7H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1095 kcal/mol

Physical Properties
Molecular Weight: 358.243 g/mol	logS: -5.28107	SlogP: 4.24349	Reactive groups: 0

Topological Properties
Globularity: 0.0204179	Sterimol/B1: 2.9431	Sterimol/B2: 3.31842	Sterimol/B3: 4.7363
Sterimol/B4: 5.6076	Sterimol/L: 16.8203

Surface and Volume Properties
Accessible surface: 556.889	Positive charged surface: 356.969	Negative charged surface: 199.92	Volume: 299.25
Hydrophobic surface: 477.682	Hydrophilic surface: 79.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.