MMsINC Database Search


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MMsINC code: MMs02472738

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

[nH]1c2nc(ncc2nc1)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C15H17N5/c1-2-3-4-11-5-7-12(8-6-11)19-15-16-9-13-14(20-15)18-10-17-13/h5-10H,2-4H2,1H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7713 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -5.71358	SlogP: 3.43907	Reactive groups: 0

Topological Properties
Globularity: 0.0327214	Sterimol/B1: 2.29532	Sterimol/B2: 3.3717	Sterimol/B3: 4.3977
Sterimol/B4: 4.93445	Sterimol/L: 18.7428

Surface and Volume Properties
Accessible surface: 534.98	Positive charged surface: 396.67	Negative charged surface: 138.31	Volume: 267.5
Hydrophobic surface: 402.177	Hydrophilic surface: 132.803

Pharmacophoric Properties
Hydrogen bond donors: 4	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.